5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal

C31H55NO — CID 138658038

IUPAC5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal
SMILESC=C(C)C/C(=C/C(=C)CCC[C@@H](C(C)CC)N(CCCCC=O)CCCC/C=C\C)CCC
InChIInChI=1S/C31H55NO/c1-8-11-12-13-15-22-32(23-16-14-17-24-33)31(29(7)10-3)21-18-20-28(6)26-30(19-9-2)25-27(4)5/h8,11,24,26,29,31H,4,6,9-10,12-23,25H2,1-3,5,7H3/b11-8-,30-26+/t29?,31-/m0/s1
InChIKeyVYZRTOMGLXTQAE-FPHZSONSSA-N
MW457.79 g/mol
LogP9.24
Rot. Bonds22

About 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal

5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal (PubChem CID 138658038) has the molecular formula C31H55NO and a molecular weight of 457.79 g/mol. Its IUPAC name is 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal.

Molecular Properties

Compound Name5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal
PubChem CID138658038
Molecular FormulaC31H55NO
Molecular Weight457.79 g/mol
Exact Mass457.43
IUPAC Name5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal
SMILESC=C(C)C/C(=C/C(=C)CCC[C@@H](C(C)CC)N(CCCCC=O)CCCC/C=C\C)CCC
InChIInChI=1S/C31H55NO/c1-8-11-12-13-15-22-32(23-16-14-17-24-33)31(29(7)10-3)21-18-20-28(6)26-30(19-9-2)25-27(4)5/h8,11,24,26,29,31H,4,6,9-10,12-23,25H2,1-3,5,7H3/b11-8-,30-26+/t29?,31-/m0/s1
InChIKeyVYZRTOMGLXTQAE-FPHZSONSSA-N
XLogP9.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.79
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal?
The IUPAC name of 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal (CID 138658038) is 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal.
What is the SMILES notation for 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal?
The canonical SMILES for 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal is C=C(C)C/C(=C/C(=C)CCC[C@@H](C(C)CC)N(CCCCC=O)CCCC/C=C\C)CCC.
What is the InChIKey of 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal?
The InChIKey is VYZRTOMGLXTQAE-FPHZSONSSA-N. The full InChI is InChI=1S/C31H55NO/c1-8-11-12-13-15-22-32(23-16-14-17-24-33)31(29(7)10-3)21-18-20-28(6)26-30(19-9-2)25-27(4)5/h8,11,24,26,29,31H,4,6,9-10,12-23,25H2,1-3,5,7H3/b11-8-,30-26+/t29?,31-/m0/s1.
What are the key properties of 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal?
5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal has a molecular weight of 457.79 g/mol, XLogP of 9.24, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal is sourced from PubChem (CID 138658038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).