2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione

C16H16O3 — CID 129303397

IUPAC2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
SMILESCC#Cc1ccc(C2C(=O)CCCC2=O)c(OC)c1
InChIInChI=1S/C16H16O3/c1-3-5-11-8-9-12(15(10-11)19-2)16-13(17)6-4-7-14(16)18/h8-10,16H,4,6-7H2,1-2H3
InChIKeyLSAIRFOJWVDIMN-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.47
Rot. Bonds2

About 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione

2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione (PubChem CID 129303397) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
PubChem CID129303397
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
SMILESCC#Cc1ccc(C2C(=O)CCCC2=O)c(OC)c1
InChIInChI=1S/C16H16O3/c1-3-5-11-8-9-12(15(10-11)19-2)16-13(17)6-4-7-14(16)18/h8-10,16H,4,6-7H2,1-2H3
InChIKeyLSAIRFOJWVDIMN-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381988
(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381985
(1S,2R,6S,7R,8R)-8-(hydroxymethyl)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 146552383
3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118616244
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
CID 90239181
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dipropylcyclohexane-1,3-dione
CID 134172417
3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
2-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]cyclohexane-1,3-dione
CID 91347181
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
CID 155592084
2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
CID 118548785
4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one
CID 146589408

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione (CID 129303397) is 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione is CC#Cc1ccc(C2C(=O)CCCC2=O)c(OC)c1.
What is the InChIKey of 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The InChIKey is LSAIRFOJWVDIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-3-5-11-8-9-12(15(10-11)19-2)16-13(17)6-4-7-14(16)18/h8-10,16H,4,6-7H2,1-2H3.
What are the key properties of 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 129303397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).