(Z)-2-dodecan-2-yloctadec-9-enoic acid

C30H58O2 — CID 175593918

IUPAC(Z)-2-dodecan-2-yloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)C(C)CCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-29(30(31)32)28(3)26-24-22-20-13-11-9-7-5-2/h16-17,28-29H,4-15,18-27H2,1-3H3,(H,31,32)/b17-16-
InChIKeyRDDHKMGZLZJJMP-MSUUIHNZSA-N
MW450.79 g/mol
LogP10.50
Rot. Bonds25

About (Z)-2-dodecan-2-yloctadec-9-enoic acid

(Z)-2-dodecan-2-yloctadec-9-enoic acid (PubChem CID 175593918) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is (Z)-2-dodecan-2-yloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-dodecan-2-yloctadec-9-enoic acid
PubChem CID175593918
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name(Z)-2-dodecan-2-yloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)C(C)CCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-29(30(31)32)28(3)26-24-22-20-13-11-9-7-5-2/h16-17,28-29H,4-15,18-27H2,1-3H3,(H,31,32)/b17-16-
InChIKeyRDDHKMGZLZJJMP-MSUUIHNZSA-N
XLogP10.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.50
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

(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(Z)-2-icosan-2-yldocos-13-enamide
CID 175222534
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
2-icosan-2-ylhexanedioic acid
CID 87918872
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-butan-2-ylpentadecanoic acid
CID 87442316

Frequently Asked Questions

What is the IUPAC name of (Z)-2-dodecan-2-yloctadec-9-enoic acid?
The IUPAC name of (Z)-2-dodecan-2-yloctadec-9-enoic acid (CID 175593918) is (Z)-2-dodecan-2-yloctadec-9-enoic acid.
What is the SMILES notation for (Z)-2-dodecan-2-yloctadec-9-enoic acid?
The canonical SMILES for (Z)-2-dodecan-2-yloctadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(C(=O)O)C(C)CCCCCCCCCC.
What is the InChIKey of (Z)-2-dodecan-2-yloctadec-9-enoic acid?
The InChIKey is RDDHKMGZLZJJMP-MSUUIHNZSA-N. The full InChI is InChI=1S/C30H58O2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-29(30(31)32)28(3)26-24-22-20-13-11-9-7-5-2/h16-17,28-29H,4-15,18-27H2,1-3H3,(H,31,32)/b17-16-.
What are the key properties of (Z)-2-dodecan-2-yloctadec-9-enoic acid?
(Z)-2-dodecan-2-yloctadec-9-enoic acid has a molecular weight of 450.79 g/mol, XLogP of 10.50, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-dodecan-2-yloctadec-9-enoic acid is sourced from PubChem (CID 175593918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).