(3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene

C31H52 — CID 163194775

IUPAC(3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene
SMILESC=C(C)[C@@H](C)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+/t31-/m0/s1
InChIKeyANCCRFGXJYBRIW-GWIGBQMBSA-N
MW424.76 g/mol
LogP10.85
Rot. Bonds16

About (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene

(3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene (PubChem CID 163194775) has the molecular formula C31H52 and a molecular weight of 424.76 g/mol. Its IUPAC name is (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene.

Molecular Properties

Compound Name(3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene
PubChem CID163194775
Molecular FormulaC31H52
Molecular Weight424.76 g/mol
Exact Mass424.41
IUPAC Name(3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene
SMILESC=C(C)[C@@H](C)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+/t31-/m0/s1
InChIKeyANCCRFGXJYBRIW-GWIGBQMBSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-Prop-1-En-2-Ylcyclohexene
CID 22311
(+)-Limonene
CID 440917
Limonene, (-)-
CID 439250
Beta-Bisabolene
CID 10104370
Cyclohexene, 4-methyl-1-(1-methylethyl)-
CID 10369
alpha-Bisabolene
CID 86597
alpha-Camphorene
CID 101750
p-Menth-1-ene
CID 21671
(+)-germacrene A
CID 9548705
1-Methyl-4-(6-Methylhepta-1,5-Dien-2-Yl)Cyclohexene
CID 403919
(-)-Cembrene A
CID 5281384
2,6-Dimethyl-2-octene
CID 19974

Frequently Asked Questions

What is the IUPAC name of (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene?
The IUPAC name of (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene (CID 163194775) is (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene.
What is the SMILES notation for (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene?
The canonical SMILES for (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene is C=C(C)[C@@H](C)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene?
The InChIKey is ANCCRFGXJYBRIW-GWIGBQMBSA-N. The full InChI is InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+/t31-/m0/s1.
What are the key properties of (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene?
(3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene has a molecular weight of 424.76 g/mol, XLogP of 10.85, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene is sourced from PubChem (CID 163194775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).