[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate

C16H26O2 — CID 93485599

IUPAC[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1CCC=C(CCC=C(C)C)C1
InChIInChI=1S/C16H26O2/c1-12(2)7-5-8-15-9-6-10-16(11-15)13(3)18-14(4)17/h7,9,13,16H,5-6,8,10-11H2,1-4H3/t13-,16+/m0/s1
InChIKeyIHPNVNZLLLTYFO-XJKSGUPXSA-N
MW250.38 g/mol
LogP4.41
Rot. Bonds5

About [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate

[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate (PubChem CID 93485599) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate
PubChem CID93485599
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1CCC=C(CCC=C(C)C)C1
InChIInChI=1S/C16H26O2/c1-12(2)7-5-8-15-9-6-10-16(11-15)13(3)18-14(4)17/h7,9,13,16H,5-6,8,10-11H2,1-4H3/t13-,16+/m0/s1
InChIKeyIHPNVNZLLLTYFO-XJKSGUPXSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.41
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

methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 161325290
propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
CID 90326782
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408
1-cyclopentylethyl acetate
CID 12705472
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carbaldehyde
CID 162436720
1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene
CID 102299757
ethane;1-(4-methylpent-3-enyl)cyclohexene
CID 142984227
2-methylpropyl 4-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
CID 90326789
[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate
CID 131860875
[(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate
CID 162983853
[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate
CID 175053565

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate (CID 93485599) is [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@H]1CCC=C(CCC=C(C)C)C1.
What is the InChIKey of [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate?
The InChIKey is IHPNVNZLLLTYFO-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H26O2/c1-12(2)7-5-8-15-9-6-10-16(11-15)13(3)18-14(4)17/h7,9,13,16H,5-6,8,10-11H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate?
[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate has a molecular weight of 250.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate is sourced from PubChem (CID 93485599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).