1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate

C18H24O4 — CID 91698627

IUPAC1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)OCC=C(C)C)c1ccccc1
InChIInChI=1S/C18H24O4/c1-4-16(15-8-6-5-7-9-15)22-18(20)11-10-17(19)21-13-12-14(2)3/h5-9,12,16H,4,10-11,13H2,1-3H3
InChIKeyAAIBGICLDSKGCK-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.97
Rot. Bonds8

About 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate

1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate (PubChem CID 91698627) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate
PubChem CID91698627
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)OCC=C(C)C)c1ccccc1
InChIInChI=1S/C18H24O4/c1-4-16(15-8-6-5-7-9-15)22-18(20)11-10-17(19)21-13-12-14(2)3/h5-9,12,16H,4,10-11,13H2,1-3H3
InChIKeyAAIBGICLDSKGCK-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.97
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

1-phenylpropyl 2-hydroxyacetate
CID 174847309
4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate
CID 91712127
1-phenylpropyl 2-phenylacetate
CID 59360641
1-phenylpropyl 2-phenylpropanoate
CID 174489936
1-phenylpropyl (E)-but-2-enoate
CID 22706710
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
1-phenylpropyl 2-pyridin-4-ylacetate
CID 11780100
(3-chloro-1-phenylpropyl) butanoate
CID 11230207
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
1-phenylpropyl butaneperoxoate
CID 174751754

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate (CID 91698627) is 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate is CCC(OC(=O)CCC(=O)OCC=C(C)C)c1ccccc1.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate?
The InChIKey is AAIBGICLDSKGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-4-16(15-8-6-5-7-9-15)22-18(20)11-10-17(19)21-13-12-14(2)3/h5-9,12,16H,4,10-11,13H2,1-3H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate?
1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate has a molecular weight of 304.39 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate is sourced from PubChem (CID 91698627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).