(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate

C31H60O4 — CID 141220667

IUPAC(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(O)(O)C(C)CCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-30(32)35-31(33,34)29(3)27-25-23-21-13-11-9-7-5-2/h16-17,29,33-34H,4-15,18-28H2,1-3H3/b17-16-
InChIKeyOSUYLSNDBJFAGJ-MSUUIHNZSA-N
MW496.82 g/mol
LogP9.37
Rot. Bonds26

About (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate

(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate (PubChem CID 141220667) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
PubChem CID141220667
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(O)(O)C(C)CCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-30(32)35-31(33,34)29(3)27-25-23-21-13-11-9-7-5-2/h16-17,29,33-34H,4-15,18-28H2,1-3H3/b17-16-
InChIKeyOSUYLSNDBJFAGJ-MSUUIHNZSA-N
XLogP9.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
tert-butyl (Z)-triacont-21-enoate
CID 132563275
2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
CID 166045709
2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate
CID 166045714
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
amino (Z)-octadec-9-enoate
CID 87082504
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate?
The IUPAC name of (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate (CID 141220667) is (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate?
The canonical SMILES for (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(O)(O)C(C)CCCCCCCCCC.
What is the InChIKey of (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate?
The InChIKey is OSUYLSNDBJFAGJ-MSUUIHNZSA-N. The full InChI is InChI=1S/C31H60O4/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-30(32)35-31(33,34)29(3)27-25-23-21-13-11-9-7-5-2/h16-17,29,33-34H,4-15,18-28H2,1-3H3/b17-16-.
What are the key properties of (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate?
(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate has a molecular weight of 496.82 g/mol, XLogP of 9.37, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 141220667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).