hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate

C20H34O4 — CID 172546298

IUPAChex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate
SMILESC=CC(CCC)OC(=O)C(CC)CC/C=C/COC(=O)C(C)CC
InChIInChI=1S/C20H34O4/c1-6-13-18(9-4)24-20(22)17(8-3)14-11-10-12-15-23-19(21)16(5)7-2/h9-10,12,16-18H,4,6-8,11,13-15H2,1-3,5H3/b12-10+
InChIKeyBQYLOAQLQOYPJH-ZRDIBKRKSA-N
MW338.49 g/mol
LogP4.84
Rot. Bonds13

About hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate

hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate (PubChem CID 172546298) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate.

Molecular Properties

Compound Namehex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate
PubChem CID172546298
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namehex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate
SMILESC=CC(CCC)OC(=O)C(CC)CC/C=C/COC(=O)C(C)CC
InChIInChI=1S/C20H34O4/c1-6-13-18(9-4)24-20(22)17(8-3)14-11-10-12-15-23-19(21)16(5)7-2/h9-10,12,16-18H,4,6-8,11,13-15H2,1-3,5H3/b12-10+
InChIKeyBQYLOAQLQOYPJH-ZRDIBKRKSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.84
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

Carvyl propionate, (+-)-
CID 7336
Prostaglandins
CID 6145931
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 44575794
2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
methyl (Z)-7-[(1R)-5-[(E,3S)-3-acetyloxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 44825953
Dichotellate A
CID 52921874
Dichotellate B
CID 52921875
Carvyl propionate, cis-(+/-)-
CID 688054
2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl isovalerate
CID 216439
cis-Carvyl propionate
CID 688051
Butanoic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl ester
CID 16205868

Frequently Asked Questions

What is the IUPAC name of hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate?
The IUPAC name of hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate (CID 172546298) is hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate.
What is the SMILES notation for hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate?
The canonical SMILES for hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate is C=CC(CCC)OC(=O)C(CC)CC/C=C/COC(=O)C(C)CC.
What is the InChIKey of hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate?
The InChIKey is BQYLOAQLQOYPJH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H34O4/c1-6-13-18(9-4)24-20(22)17(8-3)14-11-10-12-15-23-19(21)16(5)7-2/h9-10,12,16-18H,4,6-8,11,13-15H2,1-3,5H3/b12-10+.
What are the key properties of hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate?
hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate has a molecular weight of 338.49 g/mol, XLogP of 4.84, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-3-yl (E)-2-ethyl-7-(2-methylbutanoyloxy)hept-5-enoate is sourced from PubChem (CID 172546298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).