(Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol

C42H84O2 — CID 163044249

IUPAC(Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(/C=C\CCCCC[C@H](O)CCC)CO
InChIInChI=1S/C42H84O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-37-41(40-43)38-34-31-29-32-35-39-42(44)36-4-2/h34,38,41-44H,3-33,35-37,39-40H2,1-2H3/b38-34-/t41?,42-/m1/s1
InChIKeyWCZKBSCGYDAMCD-MNAGYRAGSA-N
MW621.13 g/mol
LogP14.21
Rot. Bonds38

About (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol

(Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol (PubChem CID 163044249) has the molecular formula C42H84O2 and a molecular weight of 621.13 g/mol. Its IUPAC name is (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol.

Molecular Properties

Compound Name(Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol
PubChem CID163044249
Molecular FormulaC42H84O2
Molecular Weight621.13 g/mol
Exact Mass620.65
IUPAC Name(Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(/C=C\CCCCC[C@H](O)CCC)CO
InChIInChI=1S/C42H84O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-37-41(40-43)38-34-31-29-32-35-39-42(44)36-4-2/h34,38,41-44H,3-33,35-37,39-40H2,1-2H3/b38-34-/t41?,42-/m1/s1
InChIKeyWCZKBSCGYDAMCD-MNAGYRAGSA-N
XLogP14.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 514.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol with MolForge

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Related Compounds

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CID 163011476
octadec-9-ene-1,2-diol
CID 139720566
(E)-6-butylhexacos-7-ene
CID 173194372
(Z)-tetracos-6-en-10-ol
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octacosan-4-ol
CID 54117167
(4S)-nonadecan-4-ol
CID 89325355
(E)-hentetracont-36-en-5-ol
CID 87492179
henicosa-6,15-dien-10-ol
CID 141379717
6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate
CID 160686500
hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol
CID 86739633
(E)-hexadec-7-ene-1,3-diol
CID 134326669
henicos-7-en-6-ol
CID 91409967

Frequently Asked Questions

What is the IUPAC name of (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol?
The IUPAC name of (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol (CID 163044249) is (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol.
What is the SMILES notation for (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol?
The canonical SMILES for (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(/C=C\CCCCC[C@H](O)CCC)CO.
What is the InChIKey of (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol?
The InChIKey is WCZKBSCGYDAMCD-MNAGYRAGSA-N. The full InChI is InChI=1S/C42H84O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-37-41(40-43)38-34-31-29-32-35-39-42(44)36-4-2/h34,38,41-44H,3-33,35-37,39-40H2,1-2H3/b38-34-/t41?,42-/m1/s1.
What are the key properties of (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol?
(Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol has a molecular weight of 621.13 g/mol, XLogP of 14.21, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol is sourced from PubChem (CID 163044249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).