(3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene

C13H18O — CID 11472969

IUPAC(3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene
SMILESCC1=CC(CO[C@H]2C=CCC2(C)C)=C1
InChIInChI=1S/C13H18O/c1-10-7-11(8-10)9-14-12-5-4-6-13(12,2)3/h4-5,7-8,12H,6,9H2,1-3H3/t12-/m0/s1
InChIKeyHCDXCSJLCMYSKS-LBPRGKRZSA-N
MW190.29 g/mol
LogP3.24
Rot. Bonds3

About (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene

(3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene (PubChem CID 11472969) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene
PubChem CID11472969
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene
SMILESCC1=CC(CO[C@H]2C=CCC2(C)C)=C1
InChIInChI=1S/C13H18O/c1-10-7-11(8-10)9-14-12-5-4-6-13(12,2)3/h4-5,7-8,12H,6,9H2,1-3H3/t12-/m0/s1
InChIKeyHCDXCSJLCMYSKS-LBPRGKRZSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Quinceoxepine
CID 131752304
Humulene-6,7-oxide
CID 91750424
2,3,6,7-Tetrahydro-4-methyl-2-((1E)-3-methyl-1,3-butadien-1-yl)oxepin
CID 14805464
2-But-3-enyl-4-ethenyl-2,5-dihydrofuran
CID 12045378
Carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron
CID 72975119
1-Isopropenyl-2,5-dimethoxytoluene
CID 134694410
(2R)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine
CID 162905529
1,2-Bis(1-methoxyethyl)cyclopenta-1,3-diene
CID 18783382
(E)-2,3,6,7-tetrahydro-4-methyl-2-(3-methyl-1,3-butadienyl)oxepin
CID 53951603
(2S)-2-[(E,3S)-3-methoxy-4,4-dimethylpent-1-enyl]-4-methyl-3,6-dihydro-2H-pyran
CID 59027016
(2S)-2-[(E)-3-methoxy-4,4-dimethylpent-1-enyl]-4-methyl-3,6-dihydro-2H-pyran
CID 59280790
5-But-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene
CID 66824992

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene?
The IUPAC name of (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene (CID 11472969) is (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene.
What is the SMILES notation for (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene?
The canonical SMILES for (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene is CC1=CC(CO[C@H]2C=CCC2(C)C)=C1.
What is the InChIKey of (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene?
The InChIKey is HCDXCSJLCMYSKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O/c1-10-7-11(8-10)9-14-12-5-4-6-13(12,2)3/h4-5,7-8,12H,6,9H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene?
(3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene has a molecular weight of 190.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene is sourced from PubChem (CID 11472969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).