1-O-dodecyl 4-O-prop-2-enyl butanedioate

C19H34O4 — CID 90379170

IUPAC1-O-dodecyl 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C19H34O4/c1-3-5-6-7-8-9-10-11-12-13-17-23-19(21)15-14-18(20)22-16-4-2/h4H,2-3,5-17H2,1H3
InChIKeyVDXFTPIMZMJAJN-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds16

About 1-O-dodecyl 4-O-prop-2-enyl butanedioate

1-O-dodecyl 4-O-prop-2-enyl butanedioate (PubChem CID 90379170) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-prop-2-enyl butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-prop-2-enyl butanedioate
PubChem CID90379170
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-dodecyl 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C19H34O4/c1-3-5-6-7-8-9-10-11-12-13-17-23-19(21)15-14-18(20)22-16-4-2/h4H,2-3,5-17H2,1H3
InChIKeyVDXFTPIMZMJAJN-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-prop-2-enyl butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-prop-2-enyl butanedioate (CID 90379170) is 1-O-dodecyl 4-O-prop-2-enyl butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-prop-2-enyl butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-prop-2-enyl butanedioate is C=CCOC(=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-prop-2-enyl butanedioate?
The InChIKey is VDXFTPIMZMJAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-5-6-7-8-9-10-11-12-13-17-23-19(21)15-14-18(20)22-16-4-2/h4H,2-3,5-17H2,1H3.
What are the key properties of 1-O-dodecyl 4-O-prop-2-enyl butanedioate?
1-O-dodecyl 4-O-prop-2-enyl butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-prop-2-enyl butanedioate is sourced from PubChem (CID 90379170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).