30-methyl-28-oxodotriacont-29-enoic acid

C33H62O3 — CID 71338159

IUPAC30-methyl-28-oxodotriacont-29-enoic acid
SMILESCCC(C)=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C33H62O3/c1-3-31(2)30-32(34)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)36/h30H,3-29H2,1-2H3,(H,35,36)
InChIKeyWSXDHGDJDNUMIM-UHFFFAOYSA-N
MW506.86 g/mol
LogP11.14
Rot. Bonds29

About 30-methyl-28-oxodotriacont-29-enoic acid

30-methyl-28-oxodotriacont-29-enoic acid (PubChem CID 71338159) has the molecular formula C33H62O3 and a molecular weight of 506.86 g/mol. Its IUPAC name is 30-methyl-28-oxodotriacont-29-enoic acid.

Molecular Properties

Compound Name30-methyl-28-oxodotriacont-29-enoic acid
PubChem CID71338159
Molecular FormulaC33H62O3
Molecular Weight506.86 g/mol
Exact Mass506.47
IUPAC Name30-methyl-28-oxodotriacont-29-enoic acid
SMILESCCC(C)=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C33H62O3/c1-3-31(2)30-32(34)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)36/h30H,3-29H2,1-2H3,(H,35,36)
InChIKeyWSXDHGDJDNUMIM-UHFFFAOYSA-N
XLogP11.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 30-methyl-28-oxodotriacont-29-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-12-methylhenicos-11-en-10-one
CID 122379193
(Z)-11-hydroxy-9-oxodocos-10-enoic acid
CID 10044557
methanol;tridecanedioic acid
CID 175511493
hexanedioic acid;propan-2-one
CID 158520683
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of 30-methyl-28-oxodotriacont-29-enoic acid?
The IUPAC name of 30-methyl-28-oxodotriacont-29-enoic acid (CID 71338159) is 30-methyl-28-oxodotriacont-29-enoic acid.
What is the SMILES notation for 30-methyl-28-oxodotriacont-29-enoic acid?
The canonical SMILES for 30-methyl-28-oxodotriacont-29-enoic acid is CCC(C)=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 30-methyl-28-oxodotriacont-29-enoic acid?
The InChIKey is WSXDHGDJDNUMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O3/c1-3-31(2)30-32(34)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)36/h30H,3-29H2,1-2H3,(H,35,36).
What are the key properties of 30-methyl-28-oxodotriacont-29-enoic acid?
30-methyl-28-oxodotriacont-29-enoic acid has a molecular weight of 506.86 g/mol, XLogP of 11.14, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 30-methyl-28-oxodotriacont-29-enoic acid is sourced from PubChem (CID 71338159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).