2-(hydroxymethyl)prop-2-enyl octadecyl carbonate

C23H44O4 — CID 23039644

IUPAC2-(hydroxymethyl)prop-2-enyl octadecyl carbonate
SMILESC=C(CO)COC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-23(25)27-21-22(2)20-24/h24H,2-21H2,1H3
InChIKeyMCQVFYCAWKLWBD-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.95
Rot. Bonds20

About 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate

2-(hydroxymethyl)prop-2-enyl octadecyl carbonate (PubChem CID 23039644) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-enyl octadecyl carbonate
PubChem CID23039644
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name2-(hydroxymethyl)prop-2-enyl octadecyl carbonate
SMILESC=C(CO)COC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-23(25)27-21-22(2)20-24/h24H,2-21H2,1H3
InChIKeyMCQVFYCAWKLWBD-UHFFFAOYSA-N
XLogP6.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.95
H-Bond Donors ≤ 51
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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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
bis[(E)-octadec-9-enyl] carbonate
CID 22342299

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate?
The IUPAC name of 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate (CID 23039644) is 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate?
The canonical SMILES for 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate is C=C(CO)COC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate?
The InChIKey is MCQVFYCAWKLWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-23(25)27-21-22(2)20-24/h24H,2-21H2,1H3.
What are the key properties of 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate?
2-(hydroxymethyl)prop-2-enyl octadecyl carbonate has a molecular weight of 384.60 g/mol, XLogP of 6.95, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-enyl octadecyl carbonate is sourced from PubChem (CID 23039644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).