1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate

C14H22O4 — CID 174742895

IUPAC1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate
SMILESC=CC(CC(=C)C)OC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-6-11(9-10(4)5)18-14(16)12(7-2)13(15)17-8-3/h6,11-12H,1,4,7-9H2,2-3,5H3
InChIKeyDLRAPGPLJNEWSI-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds8

About 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate

1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate (PubChem CID 174742895) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate
PubChem CID174742895
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate
SMILESC=CC(CC(=C)C)OC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-6-11(9-10(4)5)18-14(16)12(7-2)13(15)17-8-3/h6,11-12H,1,4,7-9H2,2-3,5H3
InChIKeyDLRAPGPLJNEWSI-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
ethyl (2R)-2-amino-4-methylpent-4-enoate
CID 14163093
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
ethyl hex-1-en-3-yl carbonate
CID 11073871
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
pent-1-en-3-yloxycarbamic acid
CID 91159745
diethyl 2-[(Z)-4-methyl-2-methylidenehex-4-enyl]propanedioate
CID 11391525
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
3-acetyloxypent-4-enoic acid
CID 72978320
diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate (CID 174742895) is 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate is C=CC(CC(=C)C)OC(=O)C(CC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate?
The InChIKey is DLRAPGPLJNEWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-11(9-10(4)5)18-14(16)12(7-2)13(15)17-8-3/h6,11-12H,1,4,7-9H2,2-3,5H3.
What are the key properties of 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate?
1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate is sourced from PubChem (CID 174742895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).