2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione

C21H28O2 — CID 5373709

IUPAC2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C1CCCC(C)(C)C1CC/C(C)=C/CC1=CC(=O)C=CC1=O
InChIInChI=1S/C21H28O2/c1-15(7-9-17-14-18(22)10-12-20(17)23)8-11-19-16(2)6-5-13-21(19,3)4/h7,10,12,14,19H,2,5-6,8-9,11,13H2,1,3-4H3/b15-7+
InChIKeyFMLVWGMPRNPNNU-VIZOYTHASA-N
MW312.45 g/mol
LogP5.12
Rot. Bonds5

About 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione

2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 5373709) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID5373709
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C1CCCC(C)(C)C1CC/C(C)=C/CC1=CC(=O)C=CC1=O
InChIInChI=1S/C21H28O2/c1-15(7-9-17-14-18(22)10-12-20(17)23)8-11-19-16(2)6-5-13-21(19,3)4/h7,10,12,14,19H,2,5-6,8-9,11,13H2,1,3-4H3/b15-7+
InChIKeyFMLVWGMPRNPNNU-VIZOYTHASA-N
XLogP5.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.12
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-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]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

(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051
2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
CID 85189818
(2Z,6Z)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dien-1-ol
CID 92530225
(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane
CID 100918373
2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]-1,4-dimethoxybenzene
CID 5373274
3-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]furan
CID 72726849
(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-diene-1,5-diol
CID 14706914
(1R,2R,4aS,8aR)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 92966593
(1S,2R,4aS,8aR)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 92966594
5-[3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-en-1-ol
CID 162888501
3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
CID 162850914

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 5373709) is 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione is C=C1CCCC(C)(C)C1CC/C(C)=C/CC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FMLVWGMPRNPNNU-VIZOYTHASA-N. The full InChI is InChI=1S/C21H28O2/c1-15(7-9-17-14-18(22)10-12-20(17)23)8-11-19-16(2)6-5-13-21(19,3)4/h7,10,12,14,19H,2,5-6,8-9,11,13H2,1,3-4H3/b15-7+.
What are the key properties of 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 312.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5373709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).