1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one

C17H25ClO3 — CID 82160613

IUPAC1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one
SMILESCCCCCCOc1cccc(C(Cl)C(=O)CC)c1OC
InChIInChI=1S/C17H25ClO3/c1-4-6-7-8-12-21-15-11-9-10-13(17(15)20-3)16(18)14(19)5-2/h9-11,16H,4-8,12H2,1-3H3
InChIKeyDHMXSQJXGLAHKI-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.91
Rot. Bonds10

About 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one

1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one (PubChem CID 82160613) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one
PubChem CID82160613
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Name1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one
SMILESCCCCCCOc1cccc(C(Cl)C(=O)CC)c1OC
InChIInChI=1S/C17H25ClO3/c1-4-6-7-8-12-21-15-11-9-10-13(17(15)20-3)16(18)14(19)5-2/h9-11,16H,4-8,12H2,1-3H3
InChIKeyDHMXSQJXGLAHKI-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
CID 82161484
1-chloro-1-(2-hexoxyphenyl)butan-2-one
CID 82160760
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
1,2,3-trihexadecoxybenzene
CID 15518170
1,2,3-tridodecoxybenzene
CID 11308140
1-(2,3-dimethoxyphenyl)-1-propoxybutan-2-one
CID 83224989
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
3-butoxy-2-methoxybenzoic acid
CID 82161610
(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one?
The IUPAC name of 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one (CID 82160613) is 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one.
What is the SMILES notation for 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one?
The canonical SMILES for 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one is CCCCCCOc1cccc(C(Cl)C(=O)CC)c1OC.
What is the InChIKey of 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one?
The InChIKey is DHMXSQJXGLAHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-4-6-7-8-12-21-15-11-9-10-13(17(15)20-3)16(18)14(19)5-2/h9-11,16H,4-8,12H2,1-3H3.
What are the key properties of 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one?
1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one has a molecular weight of 312.84 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one is sourced from PubChem (CID 82160613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).