3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid

C22H40O4 — CID 54291880

IUPAC3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid
SMILESCCCCCCCCC(C(C)C(=O)O)C1(CCCCCCC(=O)O)CC1
InChIInChI=1S/C22H40O4/c1-3-4-5-6-7-10-13-19(18(2)21(25)26)22(16-17-22)15-12-9-8-11-14-20(23)24/h18-19H,3-17H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyRYBSNDNMNUJALY-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.28
Rot. Bonds17

About 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid

3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid (PubChem CID 54291880) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid.

Molecular Properties

Compound Name3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid
PubChem CID54291880
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid
SMILESCCCCCCCCC(C(C)C(=O)O)C1(CCCCCCC(=O)O)CC1
InChIInChI=1S/C22H40O4/c1-3-4-5-6-7-10-13-19(18(2)21(25)26)22(16-17-22)15-12-9-8-11-14-20(23)24/h18-19H,3-17H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyRYBSNDNMNUJALY-UHFFFAOYSA-N
XLogP6.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.28
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-(3-carboxypropyl)cyclopropyl]-2-methyldecanoic acid
CID 54286015
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(11S)-11-methylhexadecanoic acid
CID 162980930
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid?
The IUPAC name of 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid (CID 54291880) is 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid.
What is the SMILES notation for 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid?
The canonical SMILES for 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid is CCCCCCCCC(C(C)C(=O)O)C1(CCCCCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid?
The InChIKey is RYBSNDNMNUJALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-4-5-6-7-10-13-19(18(2)21(25)26)22(16-17-22)15-12-9-8-11-14-20(23)24/h18-19H,3-17H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid?
3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.28, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-carboxyhexyl)cyclopropyl]-2-methylundecanoic acid is sourced from PubChem (CID 54291880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).