1-(3-methoxyphenyl)heptan-4-one

C14H20O2 — CID 64502649

IUPAC1-(3-methoxyphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1cccc(OC)c1
InChIInChI=1S/C14H20O2/c1-3-6-13(15)9-4-7-12-8-5-10-14(11-12)16-2/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyCYEKPMBLMQBQLO-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.39
Rot. Bonds7

About 1-(3-methoxyphenyl)heptan-4-one

1-(3-methoxyphenyl)heptan-4-one (PubChem CID 64502649) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)heptan-4-one
PubChem CID64502649
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(3-methoxyphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1cccc(OC)c1
InChIInChI=1S/C14H20O2/c1-3-6-13(15)9-4-7-12-8-5-10-14(11-12)16-2/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyCYEKPMBLMQBQLO-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl
CID 86733483
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione
CID 21485528
2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione
CID 21485618
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
1-methoxy-3-nonadecylbenzene
CID 154507578
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
1-methoxy-3-propylbenzene
CID 14270128
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
1-(2-bromo-5-methoxyphenyl)heptan-4-one
CID 65325757
ethyl (2E)-2-hydroxyimino-5-(3-methoxyphenyl)pentanoate
CID 18370792

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)heptan-4-one?
The IUPAC name of 1-(3-methoxyphenyl)heptan-4-one (CID 64502649) is 1-(3-methoxyphenyl)heptan-4-one.
What is the SMILES notation for 1-(3-methoxyphenyl)heptan-4-one?
The canonical SMILES for 1-(3-methoxyphenyl)heptan-4-one is CCCC(=O)CCCc1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)heptan-4-one?
The InChIKey is CYEKPMBLMQBQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-6-13(15)9-4-7-12-8-5-10-14(11-12)16-2/h5,8,10-11H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)heptan-4-one?
1-(3-methoxyphenyl)heptan-4-one has a molecular weight of 220.31 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)heptan-4-one is sourced from PubChem (CID 64502649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).