heptacosa-10,12,17-triynedioic acid

C27H40O4 — CID 4107670

IUPACheptacosa-10,12,17-triynedioic acid
SMILESO=C(O)CCCCCCCCC#CC#CCCCC#CCCCCCCCCC(=O)O
InChIInChI=1S/C27H40O4/c28-26(29)24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27(30)31/h1-2,4,10-25H2,(H,28,29)(H,30,31)
InChIKeyRKHJITUHTJJTIW-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.58
Rot. Bonds18

About heptacosa-10,12,17-triynedioic acid

heptacosa-10,12,17-triynedioic acid (PubChem CID 4107670) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is heptacosa-10,12,17-triynedioic acid.

Molecular Properties

Compound Nameheptacosa-10,12,17-triynedioic acid
PubChem CID4107670
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Nameheptacosa-10,12,17-triynedioic acid
SMILESO=C(O)CCCCCCCCC#CC#CCCCC#CCCCCCCCCC(=O)O
InChIInChI=1S/C27H40O4/c28-26(29)24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27(30)31/h1-2,4,10-25H2,(H,28,29)(H,30,31)
InChIKeyRKHJITUHTJJTIW-UHFFFAOYSA-N
XLogP6.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptacosa-10,12,17-triynedioic 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

tricosa-10,12-diynedioic acid
CID 3516470
tetracos-12-ynedioic acid
CID 14631215
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
octadeca-8,10-diynoic acid
CID 5312666
hentriaconta-12,14-diynoic acid
CID 134916943
hexadeca-11,13-diynoic acid
CID 87556166
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
icosa-4,16-diynedioic acid
CID 121000180
deca-7,9-diynoic acid
CID 23238817
acetylene;pentacosa-10,12-diynoic acid
CID 157131898

Frequently Asked Questions

What is the IUPAC name of heptacosa-10,12,17-triynedioic acid?
The IUPAC name of heptacosa-10,12,17-triynedioic acid (CID 4107670) is heptacosa-10,12,17-triynedioic acid.
What is the SMILES notation for heptacosa-10,12,17-triynedioic acid?
The canonical SMILES for heptacosa-10,12,17-triynedioic acid is O=C(O)CCCCCCCCC#CC#CCCCC#CCCCCCCCCC(=O)O.
What is the InChIKey of heptacosa-10,12,17-triynedioic acid?
The InChIKey is RKHJITUHTJJTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c28-26(29)24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27(30)31/h1-2,4,10-25H2,(H,28,29)(H,30,31).
What are the key properties of heptacosa-10,12,17-triynedioic acid?
heptacosa-10,12,17-triynedioic acid has a molecular weight of 428.61 g/mol, XLogP of 6.58, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosa-10,12,17-triynedioic acid is sourced from PubChem (CID 4107670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).