2-dodecylbutanedial

C16H30O2 — CID 19787656

IUPAC2-dodecylbutanedial
SMILESCCCCCCCCCCCCC(C=O)CC=O
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-18)13-14-17/h14-16H,2-13H2,1H3
InChIKeyICHRXOOVEYHKKN-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.70
Rot. Bonds14

About 2-dodecylbutanedial

2-dodecylbutanedial (PubChem CID 19787656) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2-dodecylbutanedial.

Molecular Properties

Compound Name2-dodecylbutanedial
PubChem CID19787656
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2-dodecylbutanedial
SMILESCCCCCCCCCCCCC(C=O)CC=O
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-18)13-14-17/h14-16H,2-13H2,1H3
InChIKeyICHRXOOVEYHKKN-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.70
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-hexadecylbutanedial
CID 23443177
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-bromododecanal
CID 140990352
3-propylnonanal
CID 54180960
1-methyltricosane-1,6,12,19-tetracarbaldehyde
CID 174477373

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbutanedial?
The IUPAC name of 2-dodecylbutanedial (CID 19787656) is 2-dodecylbutanedial.
What is the SMILES notation for 2-dodecylbutanedial?
The canonical SMILES for 2-dodecylbutanedial is CCCCCCCCCCCCC(C=O)CC=O.
What is the InChIKey of 2-dodecylbutanedial?
The InChIKey is ICHRXOOVEYHKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-18)13-14-17/h14-16H,2-13H2,1H3.
What are the key properties of 2-dodecylbutanedial?
2-dodecylbutanedial has a molecular weight of 254.41 g/mol, XLogP of 4.70, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbutanedial is sourced from PubChem (CID 19787656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).