dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate

C19H32O4 — CID 134980064

IUPACdipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate
SMILESC=C[C@@H](C(=O)OCCC)[C@H](/C=C/CC(C)(C)C)C(=O)OCCC
InChIInChI=1S/C19H32O4/c1-7-13-22-17(20)15(9-3)16(18(21)23-14-8-2)11-10-12-19(4,5)6/h9-11,15-16H,3,7-8,12-14H2,1-2,4-6H3/b11-10+/t15-,16+/m1/s1
InChIKeyGHEBROMWTGBULS-PCCNWKQFSA-N
MW324.46 g/mol
LogP4.30
Rot. Bonds10

About dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate

dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate (PubChem CID 134980064) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate.

Molecular Properties

Compound Namedipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate
PubChem CID134980064
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namedipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate
SMILESC=C[C@@H](C(=O)OCCC)[C@H](/C=C/CC(C)(C)C)C(=O)OCCC
InChIInChI=1S/C19H32O4/c1-7-13-22-17(20)15(9-3)16(18(21)23-14-8-2)11-10-12-19(4,5)6/h9-11,15-16H,3,7-8,12-14H2,1-2,4-6H3/b11-10+/t15-,16+/m1/s1
InChIKeyGHEBROMWTGBULS-PCCNWKQFSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.30
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

Disodium tetrapropenyl succinate
CID 18000679
Butanedioic acid, 2-(tetrapropenyl)-, 1-methyl ester, strontium salt (2:1)
CID 44150316
6-Butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 163192424
3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
3,3,4,4-tetrakis[(E)-prop-1-enyl]tetrahydrofuran-2,5-dione
CID 6288603
Diethyl cyclohexa-3,5-diene-1,2-dicarboxylate
CID 235169
Tetrapropenylbernsteinsaure-mono-isopropylester
CID 54468831
3-Methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 54359825
Disodium;2,2,3,3-tetrakis(prop-1-enyl)butanedioate
CID 73415310
Calcium 2,2,3,3-tetrakis(prop-1-enyl)butanedioate
CID 73653148
Succinic acid, dec-4-enyl isohexyl ester
CID 91694525
Succinic acid, isohexyl non-4-enyl ester
CID 91694533

Frequently Asked Questions

What is the IUPAC name of dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate?
The IUPAC name of dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate (CID 134980064) is dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate.
What is the SMILES notation for dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate?
The canonical SMILES for dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate is C=C[C@@H](C(=O)OCCC)[C@H](/C=C/CC(C)(C)C)C(=O)OCCC.
What is the InChIKey of dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate?
The InChIKey is GHEBROMWTGBULS-PCCNWKQFSA-N. The full InChI is InChI=1S/C19H32O4/c1-7-13-22-17(20)15(9-3)16(18(21)23-14-8-2)11-10-12-19(4,5)6/h9-11,15-16H,3,7-8,12-14H2,1-2,4-6H3/b11-10+/t15-,16+/m1/s1.
What are the key properties of dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate?
dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate is sourced from PubChem (CID 134980064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).