acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate

C12H16O3 — CID 23079627

IUPACacetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCC(=O)OC(=O)C1=CC=C(C(C)C)CC1
InChIInChI=1S/C12H16O3/c1-8(2)10-4-6-11(7-5-10)12(14)15-9(3)13/h4,6,8H,5,7H2,1-3H3
InChIKeyLIRHISDYJOGCCT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds2

About acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate

acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 23079627) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameacetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
PubChem CID23079627
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameacetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCC(=O)OC(=O)C1=CC=C(C(C)C)CC1
InChIInChI=1S/C12H16O3/c1-8(2)10-4-6-11(7-5-10)12(14)15-9(3)13/h4,6,8H,5,7H2,1-3H3
InChIKeyLIRHISDYJOGCCT-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate
CID 71770297
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
(5S,S)-5-methyl-3-(5-methylheptyl)furan-2(5H)-one
CID 16089942
(5S,S)-5-methyl-3-(6-methyloctyl)furan-2(5H)-one
CID 16090230
(5S,S)-5-methyl-3-(7-methylnonyl)furan-2(5H)-one
CID 16090231
(5S,S)-5-methyl-3-(4-methylhexyl)furan-2(5H)-one
CID 16090238
4-Methoxy-3-methyl-6-(5-methylhexyl)pyran-2-one
CID 146684007
2,5-Furandione, dihydro-3-(isooctenyl)-
CID 119961
(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-one
CID 71453698
methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate
CID 155537915

Frequently Asked Questions

What is the IUPAC name of acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate (CID 23079627) is acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate is CC(=O)OC(=O)C1=CC=C(C(C)C)CC1.
What is the InChIKey of acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is LIRHISDYJOGCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)10-4-6-11(7-5-10)12(14)15-9(3)13/h4,6,8H,5,7H2,1-3H3.
What are the key properties of acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 23079627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).