(5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one

C10H16O2 — CID 163031494

IUPAC(5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one
SMILESCC1=CC(=O)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C10H16O2/c1-7-4-8(11)6-10(2,3)9(12)5-7/h5,8,11H,4,6H2,1-3H3/t8-/m0/s1
InChIKeyBLHBDYVQEDKFOP-QMMMGPOBSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds

About (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one

(5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one (PubChem CID 163031494) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one
PubChem CID163031494
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one
SMILESCC1=CC(=O)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C10H16O2/c1-7-4-8(11)6-10(2,3)9(12)5-7/h5,8,11H,4,6H2,1-3H3/t8-/m0/s1
InChIKeyBLHBDYVQEDKFOP-QMMMGPOBSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one?
The IUPAC name of (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one (CID 163031494) is (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one.
What is the SMILES notation for (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one?
The canonical SMILES for (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one is CC1=CC(=O)C(C)(C)C[C@@H](O)C1.
What is the InChIKey of (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one?
The InChIKey is BLHBDYVQEDKFOP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-8(11)6-10(2,3)9(12)5-7/h5,8,11H,4,6H2,1-3H3/t8-/m0/s1.
What are the key properties of (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one?
(5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-3,7,7-trimethylcyclohept-2-en-1-one is sourced from PubChem (CID 163031494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).