[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate

C14H20O2 — CID 11074921

IUPAC[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate
SMILESC=C[C@@]1(C)CC(OC(C)=O)=CC[C@@H]1C(=C)C
InChIInChI=1S/C14H20O2/c1-6-14(5)9-12(16-11(4)15)7-8-13(14)10(2)3/h6-7,13H,1-2,8-9H2,3-5H3/t13-,14+/m1/s1
InChIKeyVNDYEQFVPWLSFU-KGLIPLIRSA-N
MW220.31 g/mol
LogP3.61
Rot. Bonds3

About [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate

[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate (PubChem CID 11074921) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate
PubChem CID11074921
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate
SMILESC=C[C@@]1(C)CC(OC(C)=O)=CC[C@@H]1C(=C)C
InChIInChI=1S/C14H20O2/c1-6-14(5)9-12(16-11(4)15)7-8-13(14)10(2)3/h6-7,13H,1-2,8-9H2,3-5H3/t13-,14+/m1/s1
InChIKeyVNDYEQFVPWLSFU-KGLIPLIRSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299
[(1S,2S,4S,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl] acetate
CID 14138886
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
CID 5316218
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
CID 118707515
[(4R)-4-(2-acetyloxypropan-2-yl)-5-methylidenecyclohexen-1-yl] acetate
CID 10923010
2,6,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 130145587
6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 22466510
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
CID 114622545
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate?
The IUPAC name of [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate (CID 11074921) is [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate.
What is the SMILES notation for [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate?
The canonical SMILES for [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate is C=C[C@@]1(C)CC(OC(C)=O)=CC[C@@H]1C(=C)C.
What is the InChIKey of [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate?
The InChIKey is VNDYEQFVPWLSFU-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H20O2/c1-6-14(5)9-12(16-11(4)15)7-8-13(14)10(2)3/h6-7,13H,1-2,8-9H2,3-5H3/t13-,14+/m1/s1.
What are the key properties of [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate?
[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate has a molecular weight of 220.31 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate is sourced from PubChem (CID 11074921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).