1-(3,4-dimethoxyphenyl)heptan-2-one

C15H22O3 — CID 61056663

IUPAC1-(3,4-dimethoxyphenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H22O3/c1-4-5-6-7-13(16)10-12-8-9-14(17-2)15(11-12)18-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyREQTUCWIRULBQS-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.40
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)heptan-2-one

1-(3,4-dimethoxyphenyl)heptan-2-one (PubChem CID 61056663) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)heptan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)heptan-2-one
PubChem CID61056663
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(3,4-dimethoxyphenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H22O3/c1-4-5-6-7-13(16)10-12-8-9-14(17-2)15(11-12)18-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyREQTUCWIRULBQS-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.40
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

7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one
CID 58144365
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
1-(2-methoxy-5-methylphenyl)nonan-2-one
CID 114965759
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
10-(3,4-dimethoxyphenyl)-9-hydroxydecan-5-one
CID 101095743
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
CID 66045753

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)heptan-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)heptan-2-one (CID 61056663) is 1-(3,4-dimethoxyphenyl)heptan-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)heptan-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)heptan-2-one is CCCCCC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)heptan-2-one?
The InChIKey is REQTUCWIRULBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-5-6-7-13(16)10-12-8-9-14(17-2)15(11-12)18-3/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)heptan-2-one?
1-(3,4-dimethoxyphenyl)heptan-2-one has a molecular weight of 250.34 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)heptan-2-one is sourced from PubChem (CID 61056663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).