ditert-butyl 2-[(E)-hex-4-enyl]propanedioate

C17H30O4 — CID 134864383

IUPACditert-butyl 2-[(E)-hex-4-enyl]propanedioate
SMILESC/C=C/CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-8-9-10-11-12-13(14(18)20-16(2,3)4)15(19)21-17(5,6)7/h8-9,13H,10-12H2,1-7H3/b9-8+
InChIKeySWIZWXYEIWMJDY-CMDGGOBGSA-N
MW298.42 g/mol
LogP4.03
Rot. Bonds6

About ditert-butyl 2-[(E)-hex-4-enyl]propanedioate

ditert-butyl 2-[(E)-hex-4-enyl]propanedioate (PubChem CID 134864383) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ditert-butyl 2-[(E)-hex-4-enyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(E)-hex-4-enyl]propanedioate
PubChem CID134864383
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameditert-butyl 2-[(E)-hex-4-enyl]propanedioate
SMILESC/C=C/CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-8-9-10-11-12-13(14(18)20-16(2,3)4)15(19)21-17(5,6)7/h8-9,13H,10-12H2,1-7H3/b9-8+
InChIKeySWIZWXYEIWMJDY-CMDGGOBGSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-[(E)-hex-4-enyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Penicipene B
CID 146683322
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
tert-Butyl 2-(cyclopent-2-en-1-yl)acetate
CID 20802385
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate
CID 11658644
4-[Bis(methoxycarbonyl)]methylcyclohexene
CID 13265689
Dipropan-2-yl 2-pent-4-enylpropanedioate
CID 101499404
diethyl 2-[(4E)-5,9-dimethyl-2-methylidenedeca-4,8-dienyl]propanedioate
CID 102307777

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(E)-hex-4-enyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(E)-hex-4-enyl]propanedioate (CID 134864383) is ditert-butyl 2-[(E)-hex-4-enyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(E)-hex-4-enyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(E)-hex-4-enyl]propanedioate is C/C=C/CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(E)-hex-4-enyl]propanedioate?
The InChIKey is SWIZWXYEIWMJDY-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H30O4/c1-8-9-10-11-12-13(14(18)20-16(2,3)4)15(19)21-17(5,6)7/h8-9,13H,10-12H2,1-7H3/b9-8+.
What are the key properties of ditert-butyl 2-[(E)-hex-4-enyl]propanedioate?
ditert-butyl 2-[(E)-hex-4-enyl]propanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(E)-hex-4-enyl]propanedioate is sourced from PubChem (CID 134864383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).