(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane

C40H54 — CID 163057300

IUPAC(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane
SMILESC=C1CCCC(C)(C)[C@H]1/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=C/C=C(C)C
InChIInChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30,39H,8,17,28,31H2,1-7,9-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1
InChIKeyIGEDLEDFNSPRTB-ABPYPMTDSA-N
MW534.87 g/mol
LogP12.40
Rot. Bonds12

About (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane

(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane (PubChem CID 163057300) has the molecular formula C40H54 and a molecular weight of 534.87 g/mol. Its IUPAC name is (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane.

Molecular Properties

Compound Name(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane
PubChem CID163057300
Molecular FormulaC40H54
Molecular Weight534.87 g/mol
Exact Mass534.42
IUPAC Name(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane
SMILESC=C1CCCC(C)(C)[C@H]1/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=C/C=C(C)C
InChIInChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30,39H,8,17,28,31H2,1-7,9-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1
InChIKeyIGEDLEDFNSPRTB-ABPYPMTDSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane with MolForge

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Related Compounds

Beta-Carotene
CID 5280489
Alpha-Carotene
CID 6419725
Torulene
CID 5281253
Axerophthene
CID 5287722
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626
(13Z)-beta-Carotene
CID 10256668
epsilon-Carotene
CID 446439
Abieta-7,13-diene
CID 443470
all-trans-alpha-Carotene
CID 4369188
Beta-Zeacarotene
CID 5280790
Delta-Carotene
CID 6384254

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane?
The IUPAC name of (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane (CID 163057300) is (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane.
What is the SMILES notation for (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane?
The canonical SMILES for (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane is C=C1CCCC(C)(C)[C@H]1/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=C/C=C(C)C.
What is the InChIKey of (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane?
The InChIKey is IGEDLEDFNSPRTB-ABPYPMTDSA-N. The full InChI is InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30,39H,8,17,28,31H2,1-7,9-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1.
What are the key properties of (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane?
(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane has a molecular weight of 534.87 g/mol, XLogP of 12.40, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,1-dimethyl-3-methylidenecyclohexane is sourced from PubChem (CID 163057300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).