5-ethenylnonan-5-yl 3-methylpentyl carbonate

C18H34O3 — CID 139639117

IUPAC5-ethenylnonan-5-yl 3-methylpentyl carbonate
SMILESC=CC(CCCC)(CCCC)OC(=O)OCCC(C)CC
InChIInChI=1S/C18H34O3/c1-6-10-13-18(9-4,14-11-7-2)21-17(19)20-15-12-16(5)8-3/h9,16H,4,6-8,10-15H2,1-3,5H3
InChIKeyWWFWPFWHLAZVFO-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.88
Rot. Bonds12

About 5-ethenylnonan-5-yl 3-methylpentyl carbonate

5-ethenylnonan-5-yl 3-methylpentyl carbonate (PubChem CID 139639117) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 5-ethenylnonan-5-yl 3-methylpentyl carbonate.

Molecular Properties

Compound Name5-ethenylnonan-5-yl 3-methylpentyl carbonate
PubChem CID139639117
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name5-ethenylnonan-5-yl 3-methylpentyl carbonate
SMILESC=CC(CCCC)(CCCC)OC(=O)OCCC(C)CC
InChIInChI=1S/C18H34O3/c1-6-10-13-18(9-4,14-11-7-2)21-17(19)20-15-12-16(5)8-3/h9,16H,4,6-8,10-15H2,1-3,5H3
InChIKeyWWFWPFWHLAZVFO-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylpent-1-en-3-yl 3-methylpentyl carbonate
CID 139639266
2-methylbut-3-en-2-yl 3-methylpentyl carbonate
CID 139638871
5,8-dimethyldecan-5-yl prop-2-enoate
CID 175185909
3-methylpentyl dodecanoate
CID 102295141
2-methylpentan-2-ylperoxy 3-methylpentyl carbonate
CID 156755031
bis(3-methylhexyl) carbonate
CID 19017004
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
bis(3-methylpentyl) pentanedioate
CID 91706840
4-methylhexyl prop-2-enoate
CID 58980362
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
3-methylpentyl 2-methylbutanoate
CID 3019319

Frequently Asked Questions

What is the IUPAC name of 5-ethenylnonan-5-yl 3-methylpentyl carbonate?
The IUPAC name of 5-ethenylnonan-5-yl 3-methylpentyl carbonate (CID 139639117) is 5-ethenylnonan-5-yl 3-methylpentyl carbonate.
What is the SMILES notation for 5-ethenylnonan-5-yl 3-methylpentyl carbonate?
The canonical SMILES for 5-ethenylnonan-5-yl 3-methylpentyl carbonate is C=CC(CCCC)(CCCC)OC(=O)OCCC(C)CC.
What is the InChIKey of 5-ethenylnonan-5-yl 3-methylpentyl carbonate?
The InChIKey is WWFWPFWHLAZVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-10-13-18(9-4,14-11-7-2)21-17(19)20-15-12-16(5)8-3/h9,16H,4,6-8,10-15H2,1-3,5H3.
What are the key properties of 5-ethenylnonan-5-yl 3-methylpentyl carbonate?
5-ethenylnonan-5-yl 3-methylpentyl carbonate has a molecular weight of 298.47 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylnonan-5-yl 3-methylpentyl carbonate is sourced from PubChem (CID 139639117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).