[(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate

C12H21ClO3 — CID 10988656

IUPAC[(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(O)C(C)(C)Cl
InChIInChI=1S/C12H21ClO3/c1-9(7-8-16-10(2)14)5-6-11(15)12(3,4)13/h7,11,15H,5-6,8H2,1-4H3/b9-7+
InChIKeyYMFVPPDDWUZPBL-VQHVLOKHSA-N
MW248.75 g/mol
LogP2.65
Rot. Bonds6

About [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate

[(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate (PubChem CID 10988656) has the molecular formula C12H21ClO3 and a molecular weight of 248.75 g/mol. Its IUPAC name is [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate
PubChem CID10988656
Molecular FormulaC12H21ClO3
Molecular Weight248.75 g/mol
Exact Mass248.12
IUPAC Name[(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(O)C(C)(C)Cl
InChIInChI=1S/C12H21ClO3/c1-9(7-8-16-10(2)14)5-6-11(15)12(3,4)13/h7,11,15H,5-6,8H2,1-4H3/b9-7+
InChIKeyYMFVPPDDWUZPBL-VQHVLOKHSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
CID 71508825
(1r,5r)-2-Methyl-5-(1-methyl-1-chloroethyl)-2-cyclohexen-1-yl acetate
CID 129738740
[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate
CID 134959522
[(4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
CID 172020921
[(E)-6-chloro-7-hydroxy-3,7-dimethyloct-2-enyl] acetate
CID 10955926
(6-Chloro-7-hydroxy-3,7-dimethyloct-2-enyl) acetate
CID 53878558
(7-Chloro-3,7-dimethyloct-2-enyl) acetate
CID 72750916
[(E)-6-hydroxy-3,7-dimethyloct-2-enyl] acetate
CID 10680158
[(Z)-6-hydroxy-3,7-dimethyloct-2-enyl] acetate
CID 10775010
[(E)-7-chloro-3,7-dimethyloct-2-enyl] acetate
CID 11207030
[(Z,6R)-6-hydroxy-3,7-dimethyloct-2-enyl] acetate
CID 11957996
[(6E,10R,14E,15aS)-10-chloro-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 21770718

Frequently Asked Questions

What is the IUPAC name of [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The IUPAC name of [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate (CID 10988656) is [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The canonical SMILES for [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC(O)C(C)(C)Cl.
What is the InChIKey of [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The InChIKey is YMFVPPDDWUZPBL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H21ClO3/c1-9(7-8-16-10(2)14)5-6-11(15)12(3,4)13/h7,11,15H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate?
[(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate has a molecular weight of 248.75 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate is sourced from PubChem (CID 10988656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).