prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate

C14H18O3 — CID 10353996

IUPACprop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate
SMILESC=CCOC(=O)C1=C2CCC(=O)C2(C)CCC1
InChIInChI=1S/C14H18O3/c1-3-9-17-13(16)10-5-4-8-14(2)11(10)6-7-12(14)15/h3H,1,4-9H2,2H3
InChIKeyHPBXEPPXTCJBQQ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.57
Rot. Bonds3

About prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate

prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate (PubChem CID 10353996) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate
PubChem CID10353996
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameprop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate
SMILESC=CCOC(=O)C1=C2CCC(=O)C2(C)CCC1
InChIInChI=1S/C14H18O3/c1-3-9-17-13(16)10-5-4-8-14(2)11(10)6-7-12(14)15/h3H,1,4-9H2,2H3
InChIKeyHPBXEPPXTCJBQQ-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Sedanolide
CID 5018391
MKN-003a
CID 11075054
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Neocnidilide
CID 3083857
Isodehydroluffariellolide
CID 6450975
4-Acetoxythorectidaeolide A
CID 72188894
Clavirolide B
CID 23426977
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
Cespitularin K
CID 16083137
Sedanolide, (3S,3aS)-
CID 12315453
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate?
The IUPAC name of prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate (CID 10353996) is prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate.
What is the SMILES notation for prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate?
The canonical SMILES for prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate is C=CCOC(=O)C1=C2CCC(=O)C2(C)CCC1.
What is the InChIKey of prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate?
The InChIKey is HPBXEPPXTCJBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-9-17-13(16)10-5-4-8-14(2)11(10)6-7-12(14)15/h3H,1,4-9H2,2H3.
What are the key properties of prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate?
prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate is sourced from PubChem (CID 10353996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).