3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid

C18H32O4 — CID 54286015

IUPAC3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid
SMILESCCCCCCCC(C(C)C(=O)O)C1(CCCC(=O)O)CC1
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-9-15(14(2)17(21)22)18(12-13-18)11-8-10-16(19)20/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRUDUSWIOIQRJHQ-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.72
Rot. Bonds13

About 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid

3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid (PubChem CID 54286015) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid.

Molecular Properties

Compound Name3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid
PubChem CID54286015
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid
SMILESCCCCCCCC(C(C)C(=O)O)C1(CCCC(=O)O)CC1
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-9-15(14(2)17(21)22)18(12-13-18)11-8-10-16(19)20/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRUDUSWIOIQRJHQ-UHFFFAOYSA-N
XLogP4.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid
CID 54291880
8-methylhexadecanoic acid
CID 5312298
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
7-methyloctanoic acid;nonanoic acid
CID 159973040
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(11S)-11-methylhexadecanoic acid
CID 162980930

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid?
The IUPAC name of 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid (CID 54286015) is 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid.
What is the SMILES notation for 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid?
The canonical SMILES for 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid is CCCCCCCC(C(C)C(=O)O)C1(CCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid?
The InChIKey is RUDUSWIOIQRJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-5-6-7-9-15(14(2)17(21)22)18(12-13-18)11-8-10-16(19)20/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid?
3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid is sourced from PubChem (CID 54286015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).