(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol

C45H68O — CID 171118831

IUPAC(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC1C(C)=CCC(C/C=C(\C)CO)C1(C)C
InChIInChI=1S/C45H68O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15,17-20,22-25,27-28,30,43-44,46H,14,16,21,26,29,31-34H2,1-11H3/b13-12+,22-15+,23-17+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+
InChIKeyDWFSIGAGLBDXKW-HHYHVSHPSA-N
MW625.04 g/mol
LogP13.63
Rot. Bonds18

About (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol

(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol (PubChem CID 171118831) has the molecular formula C45H68O and a molecular weight of 625.04 g/mol. Its IUPAC name is (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
PubChem CID171118831
Molecular FormulaC45H68O
Molecular Weight625.04 g/mol
Exact Mass624.53
IUPAC Name(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC1C(C)=CCC(C/C=C(\C)CO)C1(C)C
InChIInChI=1S/C45H68O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15,17-20,22-25,27-28,30,43-44,46H,14,16,21,26,29,31-34H2,1-11H3/b13-12+,22-15+,23-17+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+
InChIKeyDWFSIGAGLBDXKW-HHYHVSHPSA-N
XLogP13.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol with MolForge

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Related Compounds

6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene
CID 10167700
(Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 162898853
4-[5-[18-[5-(4-hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 78410387
4,6,6-trimethyl-5-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)cyclohex-3-en-1-ol
CID 78412146
3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaenyl]-2,2-dimethyloxirane
CID 131751261
25-[5-(4-hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
CID 163091162
(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,30-octamethylhentriaconta-2,6,8,10,12,14,16,18,20,22,24,26,29-tridecaen-1-ol
CID 11993594
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 5281230
(6R)-6-[(3E,7E,9E,11E,13Z,15Z,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 6324892
2,6,10,14,18,23,27,31,35-nonamethylhexatriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30,34-pentadecaene
CID 123174328
(6E,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CID 21145326
2,6,10,14,19,23,27,30-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
CID 163002608

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol?
The IUPAC name of (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol (CID 171118831) is (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol?
The canonical SMILES for (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC1C(C)=CCC(C/C=C(\C)CO)C1(C)C.
What is the InChIKey of (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol?
The InChIKey is DWFSIGAGLBDXKW-HHYHVSHPSA-N. The full InChI is InChI=1S/C45H68O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15,17-20,22-25,27-28,30,43-44,46H,14,16,21,26,29,31-34H2,1-11H3/b13-12+,22-15+,23-17+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+.
What are the key properties of (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol?
(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol has a molecular weight of 625.04 g/mol, XLogP of 13.63, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 171118831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).