1-hydroxyheptadec-8-enylcarbamic acid

C18H35NO3 — CID 154491976

IUPAC1-hydroxyheptadec-8-enylcarbamic acid
SMILESCCCCCCCCC=CCCCCCCC(O)NC(=O)O
InChIInChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)19-18(21)22/h9-10,17,19-20H,2-8,11-16H2,1H3,(H,21,22)
InChIKeyXJKXLMIVQJJQJS-UHFFFAOYSA-N
MW313.48 g/mol
LogP5.22
Rot. Bonds15

About 1-hydroxyheptadec-8-enylcarbamic acid

1-hydroxyheptadec-8-enylcarbamic acid (PubChem CID 154491976) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 1-hydroxyheptadec-8-enylcarbamic acid.

Molecular Properties

Compound Name1-hydroxyheptadec-8-enylcarbamic acid
PubChem CID154491976
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name1-hydroxyheptadec-8-enylcarbamic acid
SMILESCCCCCCCCC=CCCCCCCC(O)NC(=O)O
InChIInChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)19-18(21)22/h9-10,17,19-20H,2-8,11-16H2,1H3,(H,21,22)
InChIKeyXJKXLMIVQJJQJS-UHFFFAOYSA-N
XLogP5.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 138524490
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
14-hydroxydotriacont-20-enoic acid
CID 168720018

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyheptadec-8-enylcarbamic acid?
The IUPAC name of 1-hydroxyheptadec-8-enylcarbamic acid (CID 154491976) is 1-hydroxyheptadec-8-enylcarbamic acid.
What is the SMILES notation for 1-hydroxyheptadec-8-enylcarbamic acid?
The canonical SMILES for 1-hydroxyheptadec-8-enylcarbamic acid is CCCCCCCCC=CCCCCCCC(O)NC(=O)O.
What is the InChIKey of 1-hydroxyheptadec-8-enylcarbamic acid?
The InChIKey is XJKXLMIVQJJQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)19-18(21)22/h9-10,17,19-20H,2-8,11-16H2,1H3,(H,21,22).
What are the key properties of 1-hydroxyheptadec-8-enylcarbamic acid?
1-hydroxyheptadec-8-enylcarbamic acid has a molecular weight of 313.48 g/mol, XLogP of 5.22, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyheptadec-8-enylcarbamic acid is sourced from PubChem (CID 154491976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).