2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

C15H20O2 — CID 10752054

IUPAC2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC[C@H](C)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C15H20O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8-9,11H,5,7H2,1-4H3/t11-/m0/s1
InChIKeyPLQATQBVXDUDIC-NSHDSACASA-N
MW232.32 g/mol
LogP3.39
Rot. Bonds4

About 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10752054) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10752054
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC[C@H](C)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C15H20O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8-9,11H,5,7H2,1-4H3/t11-/m0/s1
InChIKeyPLQATQBVXDUDIC-NSHDSACASA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thymoquinone
CID 10281
Carvone, (+)-
CID 16724
Isophorone
CID 6544
Carvone, (+-)-
CID 7439
(+)-Pulegone
CID 442495
Carvone, (-)-
CID 439570
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
CID 5372174
(+-)-Piperitone
CID 6987
Ketoisophorone
CID 62374
Piperitenone
CID 381152
Piperitone, L-
CID 107561
4-Isopropyl-2-cyclohexenone
CID 92780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 10752054) is 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC[C@H](C)C1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PLQATQBVXDUDIC-NSHDSACASA-N. The full InChI is InChI=1S/C15H20O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8-9,11H,5,7H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 232.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10752054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).