3-methylbutoxycarbonyl octadec-9-enoate

C24H44O4 — CID 173337852

IUPAC3-methylbutoxycarbonyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)OCCC(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)28-24(26)27-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3
InChIKeyCEDZHWPTBNEYOV-UHFFFAOYSA-N
MW396.61 g/mol
LogP7.75
Rot. Bonds18

About 3-methylbutoxycarbonyl octadec-9-enoate

3-methylbutoxycarbonyl octadec-9-enoate (PubChem CID 173337852) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 3-methylbutoxycarbonyl octadec-9-enoate.

Molecular Properties

Compound Name3-methylbutoxycarbonyl octadec-9-enoate
PubChem CID173337852
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name3-methylbutoxycarbonyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)OCCC(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)28-24(26)27-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3
InChIKeyCEDZHWPTBNEYOV-UHFFFAOYSA-N
XLogP7.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.75
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'}

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Related Compounds

3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
tridecoxycarbonyl docos-13-enoate
CID 173337853
ethoxycarbonyl octadec-9-enoate
CID 173332597
34-methylpentatriacontyl docos-13-enoate
CID 166098371
38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
10-methylundecyl octadec-9-enoate
CID 54249293

Frequently Asked Questions

What is the IUPAC name of 3-methylbutoxycarbonyl octadec-9-enoate?
The IUPAC name of 3-methylbutoxycarbonyl octadec-9-enoate (CID 173337852) is 3-methylbutoxycarbonyl octadec-9-enoate.
What is the SMILES notation for 3-methylbutoxycarbonyl octadec-9-enoate?
The canonical SMILES for 3-methylbutoxycarbonyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutoxycarbonyl octadec-9-enoate?
The InChIKey is CEDZHWPTBNEYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)28-24(26)27-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3.
What are the key properties of 3-methylbutoxycarbonyl octadec-9-enoate?
3-methylbutoxycarbonyl octadec-9-enoate has a molecular weight of 396.61 g/mol, XLogP of 7.75, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutoxycarbonyl octadec-9-enoate is sourced from PubChem (CID 173337852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).