(6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one

C15H24O2 — CID 11586727

IUPAC(6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one
SMILESCC(=O)CC[C@@H]1C(=O)C=C(C(C)C)CC[C@@H]1C
InChIInChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h9-11,14H,5-8H2,1-4H3/t11-,14-/m0/s1
InChIKeyPDXOECHKUSAMHE-FZMZJTMJSA-N
MW236.35 g/mol
LogP3.55
Rot. Bonds4

About (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one

(6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one (PubChem CID 11586727) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one.

Molecular Properties

Compound Name(6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one
PubChem CID11586727
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one
SMILESCC(=O)CC[C@@H]1C(=O)C=C(C(C)C)CC[C@@H]1C
InChIInChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h9-11,14H,5-8H2,1-4H3/t11-,14-/m0/s1
InChIKeyPDXOECHKUSAMHE-FZMZJTMJSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one?
The IUPAC name of (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one (CID 11586727) is (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one.
What is the SMILES notation for (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one?
The canonical SMILES for (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one is CC(=O)CC[C@@H]1C(=O)C=C(C(C)C)CC[C@@H]1C.
What is the InChIKey of (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one?
The InChIKey is PDXOECHKUSAMHE-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h9-11,14H,5-8H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one?
(6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one is sourced from PubChem (CID 11586727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).