2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid

C33H64O2 — CID 174214794

IUPAC2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCC/C=C\CCCC(C)CC)C(=O)O
InChIInChI=1S/C33H64O2/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32(33(34)35)30-27-24-21-18-15-16-19-22-25-28-31(3)5-2/h16,19,31-32H,4-15,17-18,20-30H2,1-3H3,(H,34,35)/b19-16-
InChIKeyXDDYTUCOPAGTQK-MNDPQUGUSA-N
MW492.87 g/mol
LogP11.67
Rot. Bonds28

About 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid

2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid (PubChem CID 174214794) has the molecular formula C33H64O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid.

Molecular Properties

Compound Name2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
PubChem CID174214794
Molecular FormulaC33H64O2
Molecular Weight492.87 g/mol
Exact Mass492.49
IUPAC Name2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCC/C=C\CCCC(C)CC)C(=O)O
InChIInChI=1S/C33H64O2/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32(33(34)35)30-27-24-21-18-15-16-19-22-25-28-31(3)5-2/h16,19,31-32H,4-15,17-18,20-30H2,1-3H3,(H,34,35)/b19-16-
InChIKeyXDDYTUCOPAGTQK-MNDPQUGUSA-N
XLogP11.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 511.67
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

2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728
13-methyl-2-tetradecyltetracos-15-enoic acid
CID 174214891
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(E)-2-ethyldodec-6-enoic acid
CID 169209778
2-hexadecyl-8-methylicosanoic acid
CID 87355804
2-octylhexadeca-6,10,14-trienoic acid
CID 141369236
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
12-methyl-2-tetradecylicos-13-enoic acid
CID 174214797

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid?
The IUPAC name of 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid (CID 174214794) is 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid.
What is the SMILES notation for 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid?
The canonical SMILES for 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid is CCCCCCCCCCCCCCCCC(CCCCCC/C=C\CCCC(C)CC)C(=O)O.
What is the InChIKey of 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid?
The InChIKey is XDDYTUCOPAGTQK-MNDPQUGUSA-N. The full InChI is InChI=1S/C33H64O2/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32(33(34)35)30-27-24-21-18-15-16-19-22-25-28-31(3)5-2/h16,19,31-32H,4-15,17-18,20-30H2,1-3H3,(H,34,35)/b19-16-.
What are the key properties of 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid?
2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid has a molecular weight of 492.87 g/mol, XLogP of 11.67, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid is sourced from PubChem (CID 174214794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).