[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid

C27H51NO2 — CID 118057935

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC)C(=O)O
InChIInChI=1S/C27H51NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28(27(29)30)25-23-21-10-8-6-4-2/h11-12,14-15H,3-10,13,16-26H2,1-2H3,(H,29,30)/b12-11-,15-14-
InChIKeySNCSAFXSOKNPQY-HDXUUTQWSA-N
MW421.71 g/mol
LogP9.14
Rot. Bonds22

About [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid

[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid (PubChem CID 118057935) has the molecular formula C27H51NO2 and a molecular weight of 421.71 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
PubChem CID118057935
Molecular FormulaC27H51NO2
Molecular Weight421.71 g/mol
Exact Mass421.39
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC)C(=O)O
InChIInChI=1S/C27H51NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28(27(29)30)25-23-21-10-8-6-4-2/h11-12,14-15H,3-10,13,16-26H2,1-2H3,(H,29,30)/b12-11-,15-14-
InChIKeySNCSAFXSOKNPQY-HDXUUTQWSA-N
XLogP9.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

hexyl(octadecyl)carbamic acid
CID 87702094
(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid
CID 87240957
hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 173040068
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]hydroxylamine
CID 134498270
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(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
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
(8E,11E)-octadeca-8,11-dienoic acid
CID 5312487

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid (CID 118057935) is [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC)C(=O)O.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid?
The InChIKey is SNCSAFXSOKNPQY-HDXUUTQWSA-N. The full InChI is InChI=1S/C27H51NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28(27(29)30)25-23-21-10-8-6-4-2/h11-12,14-15H,3-10,13,16-26H2,1-2H3,(H,29,30)/b12-11-,15-14-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid?
[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid has a molecular weight of 421.71 g/mol, XLogP of 9.14, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid is sourced from PubChem (CID 118057935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).