2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C36H62O — CID 6439710

IUPAC2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCCCCCCCCCCCCCCCOC/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C36H62O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-31-28-33(3)24-21-23-32(2)26-27-35-34(4)25-22-29-36(35,5)6/h21,23-24,26-28H,7-20,22,25,29-31H2,1-6H3/b24-21-,27-26-,32-23-,33-28-
InChIKeyONBDQOVKVMPAMX-WZMWLZHWSA-N
MW510.89 g/mol
LogP12.02
Rot. Bonds21

About 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 6439710) has the molecular formula C36H62O and a molecular weight of 510.89 g/mol. Its IUPAC name is 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID6439710
Molecular FormulaC36H62O
Molecular Weight510.89 g/mol
Exact Mass510.48
IUPAC Name2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCCCCCCCCCCCCCCCOC/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C36H62O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-31-28-33(3)24-21-23-32(2)26-27-35-34(4)25-22-29-36(35,5)6/h21,23-24,26-28H,7-20,22,25,29-31H2,1-6H3/b24-21-,27-26-,32-23-,33-28-
InChIKeyONBDQOVKVMPAMX-WZMWLZHWSA-N
XLogP12.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 6439710) is 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CCCCCCCCCCCCCCCCOC/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is ONBDQOVKVMPAMX-WZMWLZHWSA-N. The full InChI is InChI=1S/C36H62O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-31-28-33(3)24-21-23-32(2)26-27-35-34(4)25-22-29-36(35,5)6/h21,23-24,26-28H,7-20,22,25,29-31H2,1-6H3/b24-21-,27-26-,32-23-,33-28-.
What are the key properties of 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 510.89 g/mol, XLogP of 12.02, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z,5Z,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 6439710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).