(3R)-3-butyl-3,7-dimethyloct-6-enal

C14H26O — CID 132528865

IUPAC(3R)-3-butyl-3,7-dimethyloct-6-enal
SMILESCCCC[C@@](C)(CC=O)CCC=C(C)C
InChIInChI=1S/C14H26O/c1-5-6-9-14(4,11-12-15)10-7-8-13(2)3/h8,12H,5-7,9-11H2,1-4H3/t14-/m1/s1
InChIKeyWBTSUPQKRNMZIN-CQSZACIVSA-N
MW210.36 g/mol
LogP4.52
Rot. Bonds8

About (3R)-3-butyl-3,7-dimethyloct-6-enal

(3R)-3-butyl-3,7-dimethyloct-6-enal (PubChem CID 132528865) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (3R)-3-butyl-3,7-dimethyloct-6-enal.

Molecular Properties

Compound Name(3R)-3-butyl-3,7-dimethyloct-6-enal
PubChem CID132528865
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(3R)-3-butyl-3,7-dimethyloct-6-enal
SMILESCCCC[C@@](C)(CC=O)CCC=C(C)C
InChIInChI=1S/C14H26O/c1-5-6-9-14(4,11-12-15)10-7-8-13(2)3/h8,12H,5-7,9-11H2,1-4H3/t14-/m1/s1
InChIKeyWBTSUPQKRNMZIN-CQSZACIVSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3,7-dimethyl-3-(2-methylpropyl)oct-6-enal
CID 153352209
(3S)-3-amino-3,7-dimethyloct-6-enal
CID 147415648
4,4,8-trimethylnon-7-enal
CID 121006941
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
1,1-difluoro-5-methyl-5-propylnon-1-ene
CID 154971319
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503
2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid
CID 118437193
5-hydroxy-2,5-dimethylnon-2-enal
CID 91294646
(6R,7S)-7-ethenyl-7,11-dimethyldodec-10-en-6-ol
CID 10105646
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025
2,6-dimethyl-2-propylsulfanylhept-5-en-1-ol
CID 123332822
2-methylhenicos-2-ene;dihydrobromide
CID 175068359

Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-3,7-dimethyloct-6-enal?
The IUPAC name of (3R)-3-butyl-3,7-dimethyloct-6-enal (CID 132528865) is (3R)-3-butyl-3,7-dimethyloct-6-enal.
What is the SMILES notation for (3R)-3-butyl-3,7-dimethyloct-6-enal?
The canonical SMILES for (3R)-3-butyl-3,7-dimethyloct-6-enal is CCCC[C@@](C)(CC=O)CCC=C(C)C.
What is the InChIKey of (3R)-3-butyl-3,7-dimethyloct-6-enal?
The InChIKey is WBTSUPQKRNMZIN-CQSZACIVSA-N. The full InChI is InChI=1S/C14H26O/c1-5-6-9-14(4,11-12-15)10-7-8-13(2)3/h8,12H,5-7,9-11H2,1-4H3/t14-/m1/s1.
What are the key properties of (3R)-3-butyl-3,7-dimethyloct-6-enal?
(3R)-3-butyl-3,7-dimethyloct-6-enal has a molecular weight of 210.36 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-3,7-dimethyloct-6-enal is sourced from PubChem (CID 132528865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).