(Z)-2-decyl-3-deuteriotetradec-2-enal

C24H46O — CID 102241352

IUPAC(Z)-2-decyl-3-deuteriotetradec-2-enal
SMILES[2H]/C(CCCCCCCCCCC)=C(/C=O)CCCCCCCCCC
InChIInChI=1S/C24H46O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2/h22-23H,3-21H2,1-2H3/b24-22-/i22D
InChIKeyFLBJWSQPPGBXNF-FQNXLYLASA-N
MW351.64 g/mol
LogP8.56
Rot. Bonds20

About (Z)-2-decyl-3-deuteriotetradec-2-enal

(Z)-2-decyl-3-deuteriotetradec-2-enal (PubChem CID 102241352) has the molecular formula C24H46O and a molecular weight of 351.64 g/mol. Its IUPAC name is (Z)-2-decyl-3-deuteriotetradec-2-enal.

Molecular Properties

Compound Name(Z)-2-decyl-3-deuteriotetradec-2-enal
PubChem CID102241352
Molecular FormulaC24H46O
Molecular Weight351.64 g/mol
Exact Mass351.36
IUPAC Name(Z)-2-decyl-3-deuteriotetradec-2-enal
SMILES[2H]/C(CCCCCCCCCCC)=C(/C=O)CCCCCCCCCC
InChIInChI=1S/C24H46O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2/h22-23H,3-21H2,1-2H3/b24-22-/i22D
InChIKeyFLBJWSQPPGBXNF-FQNXLYLASA-N
XLogP8.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.64
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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9-oxotetradecanal
CID 13272684
2-octylundec-2-enal;pent-2-enal
CID 173412811
2-heptyldodec-2-enal;hex-2-enal
CID 88679178
hexadec-9-enoyl chloride
CID 5109845
(E)-hexadec-9-enoyl chloride
CID 6272807
2-octylundec-2-enoic acid
CID 87266721
(Z)-octadec-6-enoyl chloride
CID 87496565
(Z)-heptadec-10-enoyl chloride
CID 14430044
(E)-2-octyldec-2-enoic acid
CID 87824483

Frequently Asked Questions

What is the IUPAC name of (Z)-2-decyl-3-deuteriotetradec-2-enal?
The IUPAC name of (Z)-2-decyl-3-deuteriotetradec-2-enal (CID 102241352) is (Z)-2-decyl-3-deuteriotetradec-2-enal.
What is the SMILES notation for (Z)-2-decyl-3-deuteriotetradec-2-enal?
The canonical SMILES for (Z)-2-decyl-3-deuteriotetradec-2-enal is [2H]/C(CCCCCCCCCCC)=C(/C=O)CCCCCCCCCC.
What is the InChIKey of (Z)-2-decyl-3-deuteriotetradec-2-enal?
The InChIKey is FLBJWSQPPGBXNF-FQNXLYLASA-N. The full InChI is InChI=1S/C24H46O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2/h22-23H,3-21H2,1-2H3/b24-22-/i22D.
What are the key properties of (Z)-2-decyl-3-deuteriotetradec-2-enal?
(Z)-2-decyl-3-deuteriotetradec-2-enal has a molecular weight of 351.64 g/mol, XLogP of 8.56, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-decyl-3-deuteriotetradec-2-enal is sourced from PubChem (CID 102241352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).