12-carbamoyloxyoctadec-9-enoic acid

C19H35NO4 — CID 123486535

IUPAC12-carbamoyloxyoctadec-9-enoic acid
SMILESCCCCCCC(CC=CCCCCCCCC(=O)O)OC(N)=O
InChIInChI=1S/C19H35NO4/c1-2-3-4-11-14-17(24-19(20)23)15-12-9-7-5-6-8-10-13-16-18(21)22/h9,12,17H,2-8,10-11,13-16H2,1H3,(H2,20,23)(H,21,22)
InChIKeyPNXDHTWMJWOOPL-UHFFFAOYSA-N
MW341.49 g/mol
LogP5.18
Rot. Bonds16

About 12-carbamoyloxyoctadec-9-enoic acid

12-carbamoyloxyoctadec-9-enoic acid (PubChem CID 123486535) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is 12-carbamoyloxyoctadec-9-enoic acid.

Molecular Properties

Compound Name12-carbamoyloxyoctadec-9-enoic acid
PubChem CID123486535
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name12-carbamoyloxyoctadec-9-enoic acid
SMILESCCCCCCC(CC=CCCCCCCCC(=O)O)OC(N)=O
InChIInChI=1S/C19H35NO4/c1-2-3-4-11-14-17(24-19(20)23)15-12-9-7-5-6-8-10-13-16-18(21)22/h9,12,17H,2-8,10-11,13-16H2,1H3,(H2,20,23)(H,21,22)
InChIKeyPNXDHTWMJWOOPL-UHFFFAOYSA-N
XLogP5.18
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
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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Related Compounds

(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
(12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid
CID 91370434
9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
CID 138279729
14-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134722773
(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
CID 138187924
9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
CID 138264497
12-[(Z)-docos-13-enoyl]oxydocosanoic acid
CID 134764269
9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
CID 138127603
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498

Frequently Asked Questions

What is the IUPAC name of 12-carbamoyloxyoctadec-9-enoic acid?
The IUPAC name of 12-carbamoyloxyoctadec-9-enoic acid (CID 123486535) is 12-carbamoyloxyoctadec-9-enoic acid.
What is the SMILES notation for 12-carbamoyloxyoctadec-9-enoic acid?
The canonical SMILES for 12-carbamoyloxyoctadec-9-enoic acid is CCCCCCC(CC=CCCCCCCCC(=O)O)OC(N)=O.
What is the InChIKey of 12-carbamoyloxyoctadec-9-enoic acid?
The InChIKey is PNXDHTWMJWOOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-2-3-4-11-14-17(24-19(20)23)15-12-9-7-5-6-8-10-13-16-18(21)22/h9,12,17H,2-8,10-11,13-16H2,1H3,(H2,20,23)(H,21,22).
What are the key properties of 12-carbamoyloxyoctadec-9-enoic acid?
12-carbamoyloxyoctadec-9-enoic acid has a molecular weight of 341.49 g/mol, XLogP of 5.18, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-carbamoyloxyoctadec-9-enoic acid is sourced from PubChem (CID 123486535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).