[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate

C14H22O2 — CID 93483989

IUPAC[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CCC)C1
InChIInChI=1S/C14H22O2/c1-5-6-14(15)16-13-9-12(10(2)3)8-7-11(13)4/h7,12-13H,2,5-6,8-9H2,1,3-4H3/t12-,13-/m0/s1
InChIKeyNFYWZJFDZXGDJZ-STQMWFEESA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds4

About [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate

[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate (PubChem CID 93483989) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate.

Molecular Properties

Compound Name[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate
PubChem CID93483989
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CCC)C1
InChIInChI=1S/C14H22O2/c1-5-6-14(15)16-13-9-12(10(2)3)8-7-11(13)4/h7,12-13H,2,5-6,8-9H2,1,3-4H3/t12-,13-/m0/s1
InChIKeyNFYWZJFDZXGDJZ-STQMWFEESA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
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

Carvyl acetate
CID 7335
Perillyl acetate
CID 61780
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Geranyl isovalerate
CID 5362830
alpha-Isomethylionyl acetate
CID 6437467
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Geranyl 2-ethylbutyrate
CID 5362579
Carvyl acetate, (1S,5R)-
CID 81505
Aristolactone
CID 13821316

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate?
The IUPAC name of [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate (CID 93483989) is [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate.
What is the SMILES notation for [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate?
The canonical SMILES for [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate is C=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CCC)C1.
What is the InChIKey of [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate?
The InChIKey is NFYWZJFDZXGDJZ-STQMWFEESA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-14(15)16-13-9-12(10(2)3)8-7-11(13)4/h7,12-13H,2,5-6,8-9H2,1,3-4H3/t12-,13-/m0/s1.
What are the key properties of [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate?
[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate is sourced from PubChem (CID 93483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).