2-heptyldodec-2-enal;hex-2-enal

C25H46O2 — CID 88679178

IUPAC2-heptyldodec-2-enal;hex-2-enal
SMILESCCCC=CC=O.CCCCCCCCCC=C(C=O)CCCCCCC
InChIInChI=1S/C19H36O.C6H10O/c1-3-5-7-9-10-11-13-15-17-19(18-20)16-14-12-8-6-4-2;1-2-3-4-5-6-7/h17-18H,3-16H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyTXJROBNNCCDJFM-UHFFFAOYSA-N
MW378.64 g/mol
LogP8.15
Rot. Bonds18

About 2-heptyldodec-2-enal;hex-2-enal

2-heptyldodec-2-enal;hex-2-enal (PubChem CID 88679178) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is 2-heptyldodec-2-enal;hex-2-enal.

Molecular Properties

Compound Name2-heptyldodec-2-enal;hex-2-enal
PubChem CID88679178
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Name2-heptyldodec-2-enal;hex-2-enal
SMILESCCCC=CC=O.CCCCCCCCCC=C(C=O)CCCCCCC
InChIInChI=1S/C19H36O.C6H10O/c1-3-5-7-9-10-11-13-15-17-19(18-20)16-14-12-8-6-4-2;1-2-3-4-5-6-7/h17-18H,3-16H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyTXJROBNNCCDJFM-UHFFFAOYSA-N
XLogP8.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.15
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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dodec-2-enal;(E)-hex-2-enal
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(E)-non-2-enal
CID 160680674
(E)-non-2-enal
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(E)-dec-2-enal
CID 5283345
(Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid
CID 87998455
(E)-non-2-enal;oct-1-en-3-one
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(Z)-2-dodec-9-enoyltetradec-2-enal
CID 173023649

Frequently Asked Questions

What is the IUPAC name of 2-heptyldodec-2-enal;hex-2-enal?
The IUPAC name of 2-heptyldodec-2-enal;hex-2-enal (CID 88679178) is 2-heptyldodec-2-enal;hex-2-enal.
What is the SMILES notation for 2-heptyldodec-2-enal;hex-2-enal?
The canonical SMILES for 2-heptyldodec-2-enal;hex-2-enal is CCCC=CC=O.CCCCCCCCCC=C(C=O)CCCCCCC.
What is the InChIKey of 2-heptyldodec-2-enal;hex-2-enal?
The InChIKey is TXJROBNNCCDJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O.C6H10O/c1-3-5-7-9-10-11-13-15-17-19(18-20)16-14-12-8-6-4-2;1-2-3-4-5-6-7/h17-18H,3-16H2,1-2H3;4-6H,2-3H2,1H3.
What are the key properties of 2-heptyldodec-2-enal;hex-2-enal?
2-heptyldodec-2-enal;hex-2-enal has a molecular weight of 378.64 g/mol, XLogP of 8.15, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyldodec-2-enal;hex-2-enal is sourced from PubChem (CID 88679178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).