1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione

C19H26O3 — CID 158607530

IUPAC1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
SMILESCC(=O)CCCC(=O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C19H26O3/c1-15(20)7-5-12-19(21)17-10-6-11-18(13-17)22-14-16-8-3-2-4-9-16/h6,10-11,13,16H,2-5,7-9,12,14H2,1H3
InChIKeyPAAQQPCBFMWDHC-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.59
Rot. Bonds8

About 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione

1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione (PubChem CID 158607530) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione.

Molecular Properties

Compound Name1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
PubChem CID158607530
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
SMILESCC(=O)CCCC(=O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C19H26O3/c1-15(20)7-5-12-19(21)17-10-6-11-18(13-17)22-14-16-8-3-2-4-9-16/h6,10-11,13,16H,2-5,7-9,12,14H2,1H3
InChIKeyPAAQQPCBFMWDHC-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 155393071
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CID 510663
1-(cyclohexylmethoxy)-3-pent-1-en-2-ylbenzene
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[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
3-amino-1-[3-[(4-hydroxycyclohexyl)methoxy]phenyl]propan-1-one
CID 168838033
(E)-1-[3-(cyclohexylmethoxy)phenyl]butylidenehydrazine
CID 87693183
cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)
CID 174840295
1-[3-(cyclohexylmethoxy)phenyl]-1-(dimethylamino)propan-2-one
CID 68859179
4-(cyclohexylmethoxy)-1-phenylbutan-1-one
CID 62382636
2-[3-(cyclohexylmethoxy)phenoxy]propan-1-amine
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(3-propoxyphenoxy)methylcyclooctane
CID 69097441

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione?
The IUPAC name of 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione (CID 158607530) is 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione.
What is the SMILES notation for 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione?
The canonical SMILES for 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione is CC(=O)CCCC(=O)c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione?
The InChIKey is PAAQQPCBFMWDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-15(20)7-5-12-19(21)17-10-6-11-18(13-17)22-14-16-8-3-2-4-9-16/h6,10-11,13,16H,2-5,7-9,12,14H2,1H3.
What are the key properties of 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione?
1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione has a molecular weight of 302.41 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione is sourced from PubChem (CID 158607530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).