2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid

C15H24O3 — CID 170989785

IUPAC2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid
SMILESCC1=CC[C@](C)(CC(=O)O)[C@@H](C(=O)C(C)C)CC1
InChIInChI=1S/C15H24O3/c1-10(2)14(18)12-6-5-11(3)7-8-15(12,4)9-13(16)17/h7,10,12H,5-6,8-9H2,1-4H3,(H,16,17)/t12-,15-/m1/s1
InChIKeyJDNXKVRTAMRLGH-IUODEOHRSA-N
MW252.35 g/mol
LogP3.44
Rot. Bonds4

About 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid

2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid (PubChem CID 170989785) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid
PubChem CID170989785
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid
SMILESCC1=CC[C@](C)(CC(=O)O)[C@@H](C(=O)C(C)C)CC1
InChIInChI=1S/C15H24O3/c1-10(2)14(18)12-6-5-11(3)7-8-15(12,4)9-13(16)17/h7,10,12H,5-6,8-9H2,1-4H3,(H,16,17)/t12-,15-/m1/s1
InChIKeyJDNXKVRTAMRLGH-IUODEOHRSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid (CID 170989785) is 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid is CC1=CC[C@](C)(CC(=O)O)[C@@H](C(=O)C(C)C)CC1.
What is the InChIKey of 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid?
The InChIKey is JDNXKVRTAMRLGH-IUODEOHRSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)14(18)12-6-5-11(3)7-8-15(12,4)9-13(16)17/h7,10,12H,5-6,8-9H2,1-4H3,(H,16,17)/t12-,15-/m1/s1.
What are the key properties of 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid?
2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid has a molecular weight of 252.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,7S)-1,4-dimethyl-7-(2-methylpropanoyl)cyclohept-3-en-1-yl]acetic acid is sourced from PubChem (CID 170989785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).