3-methylundec-7-enal

C12H22O — CID 54135562

IUPAC3-methylundec-7-enal
SMILESCCCC=CCCCC(C)CC=O
InChIInChI=1S/C12H22O/c1-3-4-5-6-7-8-9-12(2)10-11-13/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyTYUTVSUFTYAVBJ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.74
Rot. Bonds8

About 3-methylundec-7-enal

3-methylundec-7-enal (PubChem CID 54135562) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-methylundec-7-enal.

Molecular Properties

Compound Name3-methylundec-7-enal
PubChem CID54135562
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-methylundec-7-enal
SMILESCCCC=CCCCC(C)CC=O
InChIInChI=1S/C12H22O/c1-3-4-5-6-7-8-9-12(2)10-11-13/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyTYUTVSUFTYAVBJ-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.74
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methylhexanedial
CID 129384452
(E)-octadec-14-enal
CID 5367669
9,16-dimethyltetracos-11-ene
CID 123705440
(6E,15E)-11-methylhenicosa-6,15-diene
CID 175445271
(E)-20-methyloctacos-4-ene
CID 173194294
8-methyltridec-5-ene
CID 123857568
3,7,11-trimethyldodecanal
CID 14420009
(E)-14-methylhexadec-8-enal
CID 6073809
(E)-10-methyloctadec-7-ene
CID 173194246
(E)-5-methyltetradec-7-ene
CID 173194503
(Z)-14-methyltricos-9-ene
CID 15730850
11-methylheptadec-6-ene
CID 91113943

Frequently Asked Questions

What is the IUPAC name of 3-methylundec-7-enal?
The IUPAC name of 3-methylundec-7-enal (CID 54135562) is 3-methylundec-7-enal.
What is the SMILES notation for 3-methylundec-7-enal?
The canonical SMILES for 3-methylundec-7-enal is CCCC=CCCCC(C)CC=O.
What is the InChIKey of 3-methylundec-7-enal?
The InChIKey is TYUTVSUFTYAVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-4-5-6-7-8-9-12(2)10-11-13/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 3-methylundec-7-enal?
3-methylundec-7-enal has a molecular weight of 182.31 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylundec-7-enal is sourced from PubChem (CID 54135562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).