methyl (Z)-octadec-9-enoate;phenol

C25H42O3 — CID 67859518

IUPACmethyl (Z)-octadec-9-enoate;phenol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC.Oc1ccccc1
InChIInChI=1S/C19H36O2.C6H6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;7-6-4-2-1-3-5-6/h10-11H,3-9,12-18H2,1-2H3;1-5,7H/b11-10-;
InChIKeyMVDHZBRHVCTJAR-GMFCBQQYSA-N
MW390.61 g/mol
LogP7.59
Rot. Bonds15

About methyl (Z)-octadec-9-enoate;phenol

methyl (Z)-octadec-9-enoate;phenol (PubChem CID 67859518) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is methyl (Z)-octadec-9-enoate;phenol.

Molecular Properties

Compound Namemethyl (Z)-octadec-9-enoate;phenol
PubChem CID67859518
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Namemethyl (Z)-octadec-9-enoate;phenol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC.Oc1ccccc1
InChIInChI=1S/C19H36O2.C6H6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;7-6-4-2-1-3-5-6/h10-11H,3-9,12-18H2,1-2H3;1-5,7H/b11-10-;
InChIKeyMVDHZBRHVCTJAR-GMFCBQQYSA-N
XLogP7.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-octadec-9-enoate;phenol?
The IUPAC name of methyl (Z)-octadec-9-enoate;phenol (CID 67859518) is methyl (Z)-octadec-9-enoate;phenol.
What is the SMILES notation for methyl (Z)-octadec-9-enoate;phenol?
The canonical SMILES for methyl (Z)-octadec-9-enoate;phenol is CCCCCCCC/C=C\CCCCCCCC(=O)OC.Oc1ccccc1.
What is the InChIKey of methyl (Z)-octadec-9-enoate;phenol?
The InChIKey is MVDHZBRHVCTJAR-GMFCBQQYSA-N. The full InChI is InChI=1S/C19H36O2.C6H6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;7-6-4-2-1-3-5-6/h10-11H,3-9,12-18H2,1-2H3;1-5,7H/b11-10-;.
What are the key properties of methyl (Z)-octadec-9-enoate;phenol?
methyl (Z)-octadec-9-enoate;phenol has a molecular weight of 390.61 g/mol, XLogP of 7.59, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-octadec-9-enoate;phenol is sourced from PubChem (CID 67859518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).