2-hexadecylbutanedial

C20H38O2 — CID 23443177

IUPAC2-hexadecylbutanedial
SMILESCCCCCCCCCCCCCCCCC(C=O)CC=O
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-22)17-18-21/h18-20H,2-17H2,1H3
InChIKeyVXRBTEJRZQHQFV-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.26
Rot. Bonds18

About 2-hexadecylbutanedial

2-hexadecylbutanedial (PubChem CID 23443177) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2-hexadecylbutanedial.

Molecular Properties

Compound Name2-hexadecylbutanedial
PubChem CID23443177
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2-hexadecylbutanedial
SMILESCCCCCCCCCCCCCCCCC(C=O)CC=O
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-22)17-18-21/h18-20H,2-17H2,1H3
InChIKeyVXRBTEJRZQHQFV-UHFFFAOYSA-N
XLogP6.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylbutanedial
CID 19787656
2-ethylheptadecanal
CID 18629573
2-prop-2-enyloctadecanal
CID 173235739
2-undecylpentadecanedial
CID 91207185
3-nonyldodecanal
CID 142613821
2-(6-chlorohexyl)dodecanal
CID 175197438
2-(2-chloroethyl)decanal
CID 175197412
2-(2-aminoethyl)heptanal
CID 163417417
3-hydroxyheptadecanal
CID 15268158
3-propylnonanal
CID 54180960
3-bromododecanal
CID 140990352
1-methyltricosane-1,6,12,19-tetracarbaldehyde
CID 174477373

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylbutanedial?
The IUPAC name of 2-hexadecylbutanedial (CID 23443177) is 2-hexadecylbutanedial.
What is the SMILES notation for 2-hexadecylbutanedial?
The canonical SMILES for 2-hexadecylbutanedial is CCCCCCCCCCCCCCCCC(C=O)CC=O.
What is the InChIKey of 2-hexadecylbutanedial?
The InChIKey is VXRBTEJRZQHQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-22)17-18-21/h18-20H,2-17H2,1H3.
What are the key properties of 2-hexadecylbutanedial?
2-hexadecylbutanedial has a molecular weight of 310.52 g/mol, XLogP of 6.26, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylbutanedial is sourced from PubChem (CID 23443177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).