methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate

C25H46O4 — CID 172508929

IUPACmethyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)OC(=O)CCCCC
InChIInChI=1S/C25H46O4/c1-4-6-8-16-19-23(29-25(27)22-15-7-5-2)20-17-13-11-9-10-12-14-18-21-24(26)28-3/h13,17,23H,4-12,14-16,18-22H2,1-3H3/b17-13-/t23-/m1/s1
InChIKeyXPPKCKOVKRIAKQ-LQFJEPQRSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds20

About methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate

methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate (PubChem CID 172508929) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
PubChem CID172508929
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namemethyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)OC(=O)CCCCC
InChIInChI=1S/C25H46O4/c1-4-6-8-16-19-23(29-25(27)22-15-7-5-2)20-17-13-11-9-10-12-14-18-21-24(26)28-3/h13,17,23H,4-12,14-16,18-22H2,1-3H3/b17-13-/t23-/m1/s1
InChIKeyXPPKCKOVKRIAKQ-LQFJEPQRSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
H-Bond Donors ≤ 50
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

octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate
CID 89373758
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492

Frequently Asked Questions

What is the IUPAC name of methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate?
The IUPAC name of methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate (CID 172508929) is methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate?
The canonical SMILES for methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)OC(=O)CCCCC.
What is the InChIKey of methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate?
The InChIKey is XPPKCKOVKRIAKQ-LQFJEPQRSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-6-8-16-19-23(29-25(27)22-15-7-5-2)20-17-13-11-9-10-12-14-18-21-24(26)28-3/h13,17,23H,4-12,14-16,18-22H2,1-3H3/b17-13-/t23-/m1/s1.
What are the key properties of methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate?
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate is sourced from PubChem (CID 172508929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).