2-heptoxy-1-(4-methoxyphenyl)propan-1-one

C17H26O3 — CID 43800113

IUPAC2-heptoxy-1-(4-methoxyphenyl)propan-1-one
SMILESCCCCCCCOC(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H26O3/c1-4-5-6-7-8-13-20-14(2)17(18)15-9-11-16(19-3)12-10-15/h9-12,14H,4-8,13H2,1-3H3
InChIKeyXRORVHZOVMTYQU-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.25
Rot. Bonds10

About 2-heptoxy-1-(4-methoxyphenyl)propan-1-one

2-heptoxy-1-(4-methoxyphenyl)propan-1-one (PubChem CID 43800113) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-heptoxy-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-heptoxy-1-(4-methoxyphenyl)propan-1-one
PubChem CID43800113
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-heptoxy-1-(4-methoxyphenyl)propan-1-one
SMILESCCCCCCCOC(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H26O3/c1-4-5-6-7-8-13-20-14(2)17(18)15-9-11-16(19-3)12-10-15/h9-12,14H,4-8,13H2,1-3H3
InChIKeyXRORVHZOVMTYQU-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123
2-(2-ethylbutoxy)-1-(4-methoxyphenyl)propan-1-one
CID 114208468
1-(3,4-difluorophenyl)-2-hexoxypropan-1-one
CID 43800697
icosyl 4-methoxybenzoate
CID 71438594
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
N-[bis(4-methoxyphenyl)methyl]-2-butoxypropanamide
CID 48658410
2-(2-butoxyethoxy)-1-(4-chlorophenyl)propan-1-one
CID 43800190
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-heptoxy-1-(4-methoxyphenyl)propan-1-one (CID 43800113) is 2-heptoxy-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-heptoxy-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-heptoxy-1-(4-methoxyphenyl)propan-1-one is CCCCCCCOC(C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-heptoxy-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is XRORVHZOVMTYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-6-7-8-13-20-14(2)17(18)15-9-11-16(19-3)12-10-15/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of 2-heptoxy-1-(4-methoxyphenyl)propan-1-one?
2-heptoxy-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 278.39 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 43800113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).