[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate

C16H30O4 — CID 101357387

IUPAC[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate
SMILESCCCCCC(O)(/C=C/COC(=O)OC)CCCCC
InChIInChI=1S/C16H30O4/c1-4-6-8-11-16(18,12-9-7-5-2)13-10-14-20-15(17)19-3/h10,13,18H,4-9,11-12,14H2,1-3H3/b13-10+
InChIKeyHHOZIEAHQRVXTE-JLHYYAGUSA-N
MW286.41 g/mol
LogP4.22
Rot. Bonds11

About [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate

[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate (PubChem CID 101357387) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate
PubChem CID101357387
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate
SMILESCCCCCC(O)(/C=C/COC(=O)OC)CCCCC
InChIInChI=1S/C16H30O4/c1-4-6-8-11-16(18,12-9-7-5-2)13-10-14-20-15(17)19-3/h10,13,18H,4-9,11-12,14H2,1-3H3/b13-10+
InChIKeyHHOZIEAHQRVXTE-JLHYYAGUSA-N
XLogP4.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.22
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'}

Analyze [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate 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

(Z)-5-pentyldec-3-ene-1,5-diol
CID 134895929
[(Z)-5-ethylnon-2-enyl] methyl carbonate
CID 101051912
2-methylheptan-2-yloxy prop-2-enyl carbonate
CID 54006336
methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate
CID 88872316
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
azane;methyl tetradecyl carbonate
CID 118914581
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl hydrogen carbonate;9-octylheptadecan-9-amine
CID 173070784

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate?
The IUPAC name of [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate (CID 101357387) is [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate is CCCCCC(O)(/C=C/COC(=O)OC)CCCCC.
What is the InChIKey of [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate?
The InChIKey is HHOZIEAHQRVXTE-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-6-8-11-16(18,12-9-7-5-2)13-10-14-20-15(17)19-3/h10,13,18H,4-9,11-12,14H2,1-3H3/b13-10+.
What are the key properties of [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate?
[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate has a molecular weight of 286.41 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate is sourced from PubChem (CID 101357387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).