2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid

C15H22O4 — CID 91810780

IUPAC2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1
InChIInChI=1S/C15H22O4/c1-9-4-6-12(11(3)15(18)19)8-14(17)13(9)7-5-10(2)16/h9,12-13H,3-8H2,1-2H3,(H,18,19)/t9-,12+,13-/m0/s1
InChIKeySXEAGZWYCWSVSS-BIMULSAOSA-N
MW266.34 g/mol
LogP2.62
Rot. Bonds5

About 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid

2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid (PubChem CID 91810780) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid
PubChem CID91810780
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1
InChIInChI=1S/C15H22O4/c1-9-4-6-12(11(3)15(18)19)8-14(17)13(9)7-5-10(2)16/h9,12-13H,3-8H2,1-2H3,(H,18,19)/t9-,12+,13-/m0/s1
InChIKeySXEAGZWYCWSVSS-BIMULSAOSA-N
XLogP2.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid (CID 91810780) is 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1.
What is the InChIKey of 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid?
The InChIKey is SXEAGZWYCWSVSS-BIMULSAOSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-4-6-12(11(3)15(18)19)8-14(17)13(9)7-5-10(2)16/h9,12-13H,3-8H2,1-2H3,(H,18,19)/t9-,12+,13-/m0/s1.
What are the key properties of 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid?
2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid is sourced from PubChem (CID 91810780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).