1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate

C17H30O4 — CID 175122180

IUPAC1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate
SMILESC=CCOC(=O)C(CCC)(CCC)C(=O)OCCC(C)C
InChIInChI=1S/C17H30O4/c1-6-10-17(11-7-2,15(18)20-12-8-3)16(19)21-13-9-14(4)5/h8,14H,3,6-7,9-13H2,1-2,4-5H3
InChIKeySVTPVGZMNLXPAU-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.89
Rot. Bonds11

About 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate

1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate (PubChem CID 175122180) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate.

Molecular Properties

Compound Name1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate
PubChem CID175122180
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate
SMILESC=CCOC(=O)C(CCC)(CCC)C(=O)OCCC(C)C
InChIInChI=1S/C17H30O4/c1-6-10-17(11-7-2,15(18)20-12-8-3)16(19)21-13-9-14(4)5/h8,14H,3,6-7,9-13H2,1-2,4-5H3
InChIKeySVTPVGZMNLXPAU-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.89
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

3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
prop-2-enyl 2,4-dimethyl-2-propylpentanoate
CID 166811220
bis(2-methylpropyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777573
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
CID 175364356
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate?
The IUPAC name of 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate (CID 175122180) is 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate.
What is the SMILES notation for 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate?
The canonical SMILES for 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate is C=CCOC(=O)C(CCC)(CCC)C(=O)OCCC(C)C.
What is the InChIKey of 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate?
The InChIKey is SVTPVGZMNLXPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-10-17(11-7-2,15(18)20-12-8-3)16(19)21-13-9-14(4)5/h8,14H,3,6-7,9-13H2,1-2,4-5H3.
What are the key properties of 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate?
1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate has a molecular weight of 298.42 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate is sourced from PubChem (CID 175122180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).