3-hydroxyhexadec-9-enal

C16H30O2 — CID 175100822

IUPAC3-hydroxyhexadec-9-enal
SMILESCCCCCCC=CCCCCCC(O)CC=O
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17/h7-8,15-16,18H,2-6,9-14H2,1H3
InChIKeyBIXOXDYXRONMAL-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.41
Rot. Bonds13

About 3-hydroxyhexadec-9-enal

3-hydroxyhexadec-9-enal (PubChem CID 175100822) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 3-hydroxyhexadec-9-enal.

Molecular Properties

Compound Name3-hydroxyhexadec-9-enal
PubChem CID175100822
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name3-hydroxyhexadec-9-enal
SMILESCCCCCCC=CCCCCCC(O)CC=O
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17/h7-8,15-16,18H,2-6,9-14H2,1H3
InChIKeyBIXOXDYXRONMAL-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.41
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-hydroxytetradec-9-enal
CID 91388067
3-hydroxyheptadecanal
CID 15268158
(E)-12-hydroxyoctadec-9-enal
CID 87273358
(Z,3R)-3-hydroxydodec-5-enal
CID 173358964
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
(Z)-4-hydroxyoctadec-9-enal
CID 173341795
octacos-21-en-10-ol
CID 163011476
(E)-heptadec-7-en-5-ol
CID 122442571
(3S)-3-hydroxyheptanal
CID 15258469
(Z)-tetracos-6-en-10-ol
CID 168947717

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhexadec-9-enal?
The IUPAC name of 3-hydroxyhexadec-9-enal (CID 175100822) is 3-hydroxyhexadec-9-enal.
What is the SMILES notation for 3-hydroxyhexadec-9-enal?
The canonical SMILES for 3-hydroxyhexadec-9-enal is CCCCCCC=CCCCCCC(O)CC=O.
What is the InChIKey of 3-hydroxyhexadec-9-enal?
The InChIKey is BIXOXDYXRONMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17/h7-8,15-16,18H,2-6,9-14H2,1H3.
What are the key properties of 3-hydroxyhexadec-9-enal?
3-hydroxyhexadec-9-enal has a molecular weight of 254.41 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhexadec-9-enal is sourced from PubChem (CID 175100822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).