(2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane

C40H58O — CID 89200831

IUPAC(2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1CCCC1(C)OC(C)C
InChIInChI=1S/C40H58O/c1-32(2)18-13-21-36(7)24-15-26-37(8)25-14-22-34(5)19-11-12-20-35(6)23-16-27-38(9)29-30-39-28-17-31-40(39,10)41-33(3)4/h11-12,14-16,18-20,22-27,29-30,33,39H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,34-19+,35-20+,36-24+,37-25+,38-27+/t39-,40?/m0/s1
InChIKeyFXFFLLJPFBSKLN-VBGFZZDSSA-N
MW554.90 g/mol
LogP12.23
Rot. Bonds15

About (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane

(2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane (PubChem CID 89200831) has the molecular formula C40H58O and a molecular weight of 554.90 g/mol. Its IUPAC name is (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane.

Molecular Properties

Compound Name(2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane
PubChem CID89200831
Molecular FormulaC40H58O
Molecular Weight554.90 g/mol
Exact Mass554.45
IUPAC Name(2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1CCCC1(C)OC(C)C
InChIInChI=1S/C40H58O/c1-32(2)18-13-21-36(7)24-15-26-37(8)25-14-22-34(5)19-11-12-20-35(6)23-16-27-38(9)29-30-39-28-17-31-40(39,10)41-33(3)4/h11-12,14-16,18-20,22-27,29-30,33,39H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,34-19+,35-20+,36-24+,37-25+,38-27+/t39-,40?/m0/s1
InChIKeyFXFFLLJPFBSKLN-VBGFZZDSSA-N
XLogP12.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane with MolForge

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Related Compounds

2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
CID 73229485
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
(1S,2R,3S)-2-[(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-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane
CID 12986464
(1R,2S,3S)-2-[(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]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol
CID 101271990
(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
CID 58079855
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene
CID 53395140
(1R,2R,3R)-2-[(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]-3-(2-hydroxypropan-2-yl)-1-methylcyclopentan-1-ol
CID 11146214
(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
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
2-[(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]-3-(2-hydroxypropan-2-yl)-1-methylcyclopentan-1-ol;molecular iodine
CID 159616413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane?
The IUPAC name of (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane (CID 89200831) is (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane.
What is the SMILES notation for (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane?
The canonical SMILES for (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane is CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1CCCC1(C)OC(C)C.
What is the InChIKey of (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane?
The InChIKey is FXFFLLJPFBSKLN-VBGFZZDSSA-N. The full InChI is InChI=1S/C40H58O/c1-32(2)18-13-21-36(7)24-15-26-37(8)25-14-22-34(5)19-11-12-20-35(6)23-16-27-38(9)29-30-39-28-17-31-40(39,10)41-33(3)4/h11-12,14-16,18-20,22-27,29-30,33,39H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,34-19+,35-20+,36-24+,37-25+,38-27+/t39-,40?/m0/s1.
What are the key properties of (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane?
(2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane has a molecular weight of 554.90 g/mol, XLogP of 12.23, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(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-methyl-1-propan-2-yloxycyclopentane is sourced from PubChem (CID 89200831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).