1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one

C10H14O2 — CID 142482257

IUPAC1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one
SMILESCC(=O)COCC1=CCCC=C1
InChIInChI=1S/C10H14O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h3,5-6H,2,4,7-8H2,1H3
InChIKeySDNQYSUSRBUXMB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.87
Rot. Bonds4

About 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one

1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one (PubChem CID 142482257) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one
PubChem CID142482257
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one
SMILESCC(=O)COCC1=CCCC=C1
InChIInChI=1S/C10H14O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h3,5-6H,2,4,7-8H2,1H3
InChIKeySDNQYSUSRBUXMB-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3h-Vanilline
CID 57518762
1-(4-Fluorocyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 68173363
6-Ethoxycyclohexadienone
CID 129821929
Lithium phenylmethyl 2-oxobutanoate
CID 134860183
(4Z)-3-ethoxy-4-(1-fluoroethenyl)hepta-4,6-dien-2-one
CID 144482396
(6-Ethoxy-2-fluorocyclohexa-2,4-dien-1-ylidene)methanone
CID 174349200
5-Methyl-2h-pyran-3(6h)-one
CID 12518095
(E)-4-(3,6-dihydro-2H-pyran-4-yl)but-3-en-2-one
CID 18689527
8aH-chromen-3-one
CID 21899297
1-(5-methyl-3,6-dihydro-2H-pyran-2-yl)ethanone
CID 21986131
1-Cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
2-Cyclohexa-2,4-dien-1-yloxyacetaldehyde
CID 53794257

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one (CID 142482257) is 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one is CC(=O)COCC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one?
The InChIKey is SDNQYSUSRBUXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one?
1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one is sourced from PubChem (CID 142482257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).