(Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid

C15H22O3 — CID 101241737

IUPAC(Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid
SMILESCC1=CC(=O)[C@](C)(C/C(C)=C\C(=O)O)C[C@@H](C)C1
InChIInChI=1S/C15H22O3/c1-10-5-11(2)8-15(4,13(16)6-10)9-12(3)7-14(17)18/h6-7,11H,5,8-9H2,1-4H3,(H,17,18)/b12-7-/t11-,15-/m0/s1
InChIKeyFBHGNSRUMXJCEA-RWZOGLMHSA-N
MW250.34 g/mol
LogP3.36
Rot. Bonds3

About (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid

(Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid (PubChem CID 101241737) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid
PubChem CID101241737
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid
SMILESCC1=CC(=O)[C@](C)(C/C(C)=C\C(=O)O)C[C@@H](C)C1
InChIInChI=1S/C15H22O3/c1-10-5-11(2)8-15(4,13(16)6-10)9-12(3)7-14(17)18/h6-7,11H,5,8-9H2,1-4H3,(H,17,18)/b12-7-/t11-,15-/m0/s1
InChIKeyFBHGNSRUMXJCEA-RWZOGLMHSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid (CID 101241737) is (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid is CC1=CC(=O)[C@](C)(C/C(C)=C\C(=O)O)C[C@@H](C)C1.
What is the InChIKey of (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid?
The InChIKey is FBHGNSRUMXJCEA-RWZOGLMHSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-5-11(2)8-15(4,13(16)6-10)9-12(3)7-14(17)18/h6-7,11H,5,8-9H2,1-4H3,(H,17,18)/b12-7-/t11-,15-/m0/s1.
What are the key properties of (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid?
(Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[(1S,6S)-1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl]but-2-enoic acid is sourced from PubChem (CID 101241737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).