11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one

C40H78O3 — CID 161186947

IUPAC11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one
SMILESCCCCCCC/C=C/C(C)CCCCCCCC(C)=O.CCCCCCCCC(O)C(C)CCCCCCCC(C)=O
InChIInChI=1S/C20H40O2.C20H38O/c1-4-5-6-7-11-14-17-20(22)18(2)15-12-9-8-10-13-16-19(3)21;1-4-5-6-7-8-10-13-16-19(2)17-14-11-9-12-15-18-20(3)21/h18,20,22H,4-17H2,1-3H3;13,16,19H,4-12,14-15,17-18H2,1-3H3/b;16-13+
InChIKeyUTEZLJJWGTWGRC-MDPUXWEUSA-N
MW607.06 g/mol
LogP12.91
Rot. Bonds31

About 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one

11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one (PubChem CID 161186947) has the molecular formula C40H78O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one.

Molecular Properties

Compound Name11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one
PubChem CID161186947
Molecular FormulaC40H78O3
Molecular Weight607.06 g/mol
Exact Mass606.60
IUPAC Name11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one
SMILESCCCCCCC/C=C/C(C)CCCCCCCC(C)=O.CCCCCCCCC(O)C(C)CCCCCCCC(C)=O
InChIInChI=1S/C20H40O2.C20H38O/c1-4-5-6-7-11-14-17-20(22)18(2)15-12-9-8-10-13-16-19(3)21;1-4-5-6-7-8-10-13-16-19(2)17-14-11-9-12-15-18-20(3)21/h18,20,22H,4-17H2,1-3H3;13,16,19H,4-12,14-15,17-18H2,1-3H3/b;16-13+
InChIKeyUTEZLJJWGTWGRC-MDPUXWEUSA-N
XLogP12.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 512.91
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

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(Z)-1-hydroxyhexadec-10-en-7-one
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(12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one
CID 44302161
Cyperusol B2
CID 11310916
Cyperusol B1
CID 11368366
(3S,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
CID 56834596
(3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one
CID 56834597

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one?
The IUPAC name of 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one (CID 161186947) is 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one.
What is the SMILES notation for 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one?
The canonical SMILES for 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one is CCCCCCC/C=C/C(C)CCCCCCCC(C)=O.CCCCCCCCC(O)C(C)CCCCCCCC(C)=O.
What is the InChIKey of 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one?
The InChIKey is UTEZLJJWGTWGRC-MDPUXWEUSA-N. The full InChI is InChI=1S/C20H40O2.C20H38O/c1-4-5-6-7-11-14-17-20(22)18(2)15-12-9-8-10-13-16-19(3)21;1-4-5-6-7-8-10-13-16-19(2)17-14-11-9-12-15-18-20(3)21/h18,20,22H,4-17H2,1-3H3;13,16,19H,4-12,14-15,17-18H2,1-3H3/b;16-13+.
What are the key properties of 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one?
11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one has a molecular weight of 607.06 g/mol, XLogP of 12.91, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one is sourced from PubChem (CID 161186947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).