12-hydroxy-14-methylheptadec-16-enal

C18H34O2 — CID 88754247

IUPAC12-hydroxy-14-methylheptadec-16-enal
SMILESC=CCC(C)CC(O)CCCCCCCCCCC=O
InChIInChI=1S/C18H34O2/c1-3-13-17(2)16-18(20)14-11-9-7-5-4-6-8-10-12-15-19/h3,15,17-18,20H,1,4-14,16H2,2H3
InChIKeyRPXGFXSGUSZGAE-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.05
Rot. Bonds15

About 12-hydroxy-14-methylheptadec-16-enal

12-hydroxy-14-methylheptadec-16-enal (PubChem CID 88754247) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 12-hydroxy-14-methylheptadec-16-enal.

Molecular Properties

Compound Name12-hydroxy-14-methylheptadec-16-enal
PubChem CID88754247
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name12-hydroxy-14-methylheptadec-16-enal
SMILESC=CCC(C)CC(O)CCCCCCCCCCC=O
InChIInChI=1S/C18H34O2/c1-3-13-17(2)16-18(20)14-11-9-7-5-4-6-8-10-12-15-19/h3,15,17-18,20H,1,4-14,16H2,2H3
InChIKeyRPXGFXSGUSZGAE-UHFFFAOYSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylpentadec-14-en-5-ol
CID 10823994
12-hydroxytetradecanal
CID 90714775
12-hydroxytridecanal
CID 11961599
4,6-dimethyldodec-1-ene
CID 170848376
6-hydroxydecanal
CID 86178467
22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
12-methyltridecanal
CID 146297718
(E)-12-hydroxyoctadec-9-enal
CID 87273358
(2R,4R)-nonadec-18-ene-1,2,4-triol
CID 171749801
methane;12-methyltridecanal
CID 175307429
5-non-8-enyltetradec-13-enal
CID 155605589

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-14-methylheptadec-16-enal?
The IUPAC name of 12-hydroxy-14-methylheptadec-16-enal (CID 88754247) is 12-hydroxy-14-methylheptadec-16-enal.
What is the SMILES notation for 12-hydroxy-14-methylheptadec-16-enal?
The canonical SMILES for 12-hydroxy-14-methylheptadec-16-enal is C=CCC(C)CC(O)CCCCCCCCCCC=O.
What is the InChIKey of 12-hydroxy-14-methylheptadec-16-enal?
The InChIKey is RPXGFXSGUSZGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-13-17(2)16-18(20)14-11-9-7-5-4-6-8-10-12-15-19/h3,15,17-18,20H,1,4-14,16H2,2H3.
What are the key properties of 12-hydroxy-14-methylheptadec-16-enal?
12-hydroxy-14-methylheptadec-16-enal has a molecular weight of 282.47 g/mol, XLogP of 5.05, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-14-methylheptadec-16-enal is sourced from PubChem (CID 88754247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).