prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate

C17H28O4 — CID 172546310

IUPACprop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate
SMILESC=CCOC(=O)C(CC)CCC(C=C)OC(=O)C(C)CC
InChIInChI=1S/C17H28O4/c1-6-12-20-17(19)14(8-3)10-11-15(9-4)21-16(18)13(5)7-2/h6,9,13-15H,1,4,7-8,10-12H2,2-3,5H3
InChIKeyHDUVGNQKFDLRSR-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.67
Rot. Bonds11

About prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate

prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate (PubChem CID 172546310) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate
PubChem CID172546310
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameprop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate
SMILESC=CCOC(=O)C(CC)CCC(C=C)OC(=O)C(C)CC
InChIInChI=1S/C17H28O4/c1-6-12-20-17(19)14(8-3)10-11-15(9-4)21-16(18)13(5)7-2/h6,9,13-15H,1,4,7-8,10-12H2,2-3,5H3
InChIKeyHDUVGNQKFDLRSR-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-acetyloxyhept-6-enoate
CID 12813429
3-ethyl-6-vinyltetrahydro-2H-pyran-2-one
CID 163360649
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
Glutaric acid, but-3-en-2-yl 2-ethylhexyl ester
CID 91705662
Glutaric acid, but-3-en-2-yl cyclohexylmethyl ester
CID 91705698
Glutaric acid, oct-1-en-3-yl 2-ethylhexyl ester
CID 91706501
Glutaric acid, hexa-1,5-dien-3-yl 2-ethylhexyl ester
CID 91706657
Glutaric acid, hexa-1,5-dien-3-yl cyclohexylmethyl ester
CID 91707077
Glutaric acid, oct-1-en-3-yl 3-methylbut-2-yl ester
CID 91707263
Ethyl 4-acetyloxy-2-methylcyclohex-2-ene-1-carboxylate
CID 16037063
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
(4-Acetoxycyclopent-2-enyl)acetic acid methyl ester
CID 538040

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate?
The IUPAC name of prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate (CID 172546310) is prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate.
What is the SMILES notation for prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate?
The canonical SMILES for prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate is C=CCOC(=O)C(CC)CCC(C=C)OC(=O)C(C)CC.
What is the InChIKey of prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate?
The InChIKey is HDUVGNQKFDLRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-12-20-17(19)14(8-3)10-11-15(9-4)21-16(18)13(5)7-2/h6,9,13-15H,1,4,7-8,10-12H2,2-3,5H3.
What are the key properties of prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate?
prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-ethyl-5-(2-methylbutanoyloxy)hept-6-enoate is sourced from PubChem (CID 172546310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).