(6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol

C46H87NO2 — CID 146521488

IUPAC(6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCCCCC/C=C\CCCCC)CCCCN1CCCOCC1
InChIInChI=1S/C46H87NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48,40-35-36-41-47-42-37-44-49-45-43-47)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17,19,48H,3-10,15-16,18,20-45H2,1-2H3/b13-11-,14-12-,19-17-
InChIKeyWMKAKZJZHFDHFD-LNIXDSNOSA-N
MW686.21 g/mol
LogP14.24
Rot. Bonds36

About (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol

(6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol (PubChem CID 146521488) has the molecular formula C46H87NO2 and a molecular weight of 686.21 g/mol. Its IUPAC name is (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol.

Molecular Properties

Compound Name(6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol
PubChem CID146521488
Molecular FormulaC46H87NO2
Molecular Weight686.21 g/mol
Exact Mass685.67
IUPAC Name(6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCCCCC/C=C\CCCCC)CCCCN1CCCOCC1
InChIInChI=1S/C46H87NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48,40-35-36-41-47-42-37-44-49-45-43-47)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17,19,48H,3-10,15-16,18,20-45H2,1-2H3/b13-11-,14-12-,19-17-
InChIKeyWMKAKZJZHFDHFD-LNIXDSNOSA-N
XLogP14.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.21
LogP ≤ 514.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol?
The IUPAC name of (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol (CID 146521488) is (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol.
What is the SMILES notation for (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol?
The canonical SMILES for (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCCCCC/C=C\CCCCC)CCCCN1CCCOCC1.
What is the InChIKey of (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol?
The InChIKey is WMKAKZJZHFDHFD-LNIXDSNOSA-N. The full InChI is InChI=1S/C46H87NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48,40-35-36-41-47-42-37-44-49-45-43-47)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17,19,48H,3-10,15-16,18,20-45H2,1-2H3/b13-11-,14-12-,19-17-.
What are the key properties of (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol?
(6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol has a molecular weight of 686.21 g/mol, XLogP of 14.24, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol is sourced from PubChem (CID 146521488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).