methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate

C11H16O2 — CID 123847160

IUPACmethyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C(C)C)C1
InChIInChI=1S/C11H16O2/c1-8(2)9-5-4-6-10(7-9)11(12)13-3/h4-6,8-9H,7H2,1-3H3
InChIKeyMRDDBAXSUWRZBQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.32
Rot. Bonds2

About methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate

methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 123847160) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
PubChem CID123847160
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C(C)C)C1
InChIInChI=1S/C11H16O2/c1-8(2)9-5-4-6-10(7-9)11(12)13-3/h4-6,8-9H,7H2,1-3H3
InChIKeyMRDDBAXSUWRZBQ-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate
CID 13445040
1-methoxy-5-propan-2-ylcyclohexa-1,3-diene
CID 145017511
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 11108372
dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
CID 89335512
methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
CID 97303919
methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
CID 58633239
(3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate
CID 123358535
methyl 5-methylidenecyclohexa-1,3-diene-1-carboxylate
CID 175387361
carbon monoxide;1-[(5S)-5-hydroxycyclohexa-1,3-dien-1-yl]ethanone;iron
CID 14788585
tetramethyl (1Z,5Z)-3,7-di(propan-2-yl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylate
CID 11080386
methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
CID 86053832
dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617

Frequently Asked Questions

What is the IUPAC name of methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate (CID 123847160) is methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(C(C)C)C1.
What is the InChIKey of methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is MRDDBAXSUWRZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)9-5-4-6-10(7-9)11(12)13-3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 123847160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).