(6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol

C43H79NO — CID 178090029

IUPAC(6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESC=C(NCCCC)C(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H79NO/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(45,42(4)44-41-10-7-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,44-45H,4-14,19-20,25-41H2,1-3H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyRIIZXBWFQJYYNU-MLLZQYMOSA-N
MW626.11 g/mol
LogP14.03
Rot. Bonds35

About (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 178090029) has the molecular formula C43H79NO and a molecular weight of 626.11 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol
PubChem CID178090029
Molecular FormulaC43H79NO
Molecular Weight626.11 g/mol
Exact Mass625.62
IUPAC Name(6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESC=C(NCCCC)C(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H79NO/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(45,42(4)44-41-10-7-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,44-45H,4-14,19-20,25-41H2,1-3H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyRIIZXBWFQJYYNU-MLLZQYMOSA-N
XLogP14.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.11
LogP ≤ 514.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol with MolForge

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Related Compounds

(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
N-methyloctadeca-9,12-dien-1-amine
CID 72503072
(6Z,9Z)-17,17-dimethyloctadeca-6,9-diene
CID 140816107
2-ethyl-2-hydroxyoctadec-9-enamide
CID 173437552
1-methyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10782834
(6Z,9Z,28Z,31Z)-19-(4-aminobutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
CID 153487300
(9Z,12Z)-N-methyloctadeca-9,12-dien-1-amine;hydrochloride
CID 175800296
(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
1-(2-fluoroethyl)-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10316739

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The IUPAC name of (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol (CID 178090029) is (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol is C=C(NCCCC)C(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The InChIKey is RIIZXBWFQJYYNU-MLLZQYMOSA-N. The full InChI is InChI=1S/C43H79NO/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(45,42(4)44-41-10-7-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,44-45H,4-14,19-20,25-41H2,1-3H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
(6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 626.11 g/mol, XLogP of 14.03, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-19-[1-(butylamino)ethenyl]heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 178090029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).