3,7-dimethyl-5-(2-methylpropyl)oct-4-enal

C14H26O — CID 164909441

IUPAC3,7-dimethyl-5-(2-methylpropyl)oct-4-enal
SMILESCC(C)CC(=CC(C)CC=O)CC(C)C
InChIInChI=1S/C14H26O/c1-11(2)8-14(9-12(3)4)10-13(5)6-7-15/h7,10-13H,6,8-9H2,1-5H3
InChIKeyJSGGOQUKXVGBCS-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.23
Rot. Bonds7

About 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal

3,7-dimethyl-5-(2-methylpropyl)oct-4-enal (PubChem CID 164909441) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal.

Molecular Properties

Compound Name3,7-dimethyl-5-(2-methylpropyl)oct-4-enal
PubChem CID164909441
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name3,7-dimethyl-5-(2-methylpropyl)oct-4-enal
SMILESCC(C)CC(=CC(C)CC=O)CC(C)C
InChIInChI=1S/C14H26O/c1-11(2)8-14(9-12(3)4)10-13(5)6-7-15/h7,10-13H,6,8-9H2,1-5H3
InChIKeyJSGGOQUKXVGBCS-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.23
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

5-ethyl-3-methylhept-4-enal
CID 164909436
(Z)-5-methyl-3-(2-methylpropyl)hex-3-enal
CID 58933338
(E,3S)-3,5-dimethylnon-4-enal
CID 100974703
4-ethylidene-2,6-dimethylheptane
CID 102206987
3,7-dimethyl-5-methylideneoctanal
CID 164909395
potassium;hydride;3-methylbutanal
CID 173363476
5-methyl-3-(2-methylpropyl)hex-2-enoic acid
CID 21434156
butan-2-one;3-methylbutanal
CID 158821469
[(Z)-1-methoxy-4-methylpent-1-en-2-yl] formate
CID 171840036
(Z)-5-methyl-2-(2-methylpropyl)hex-2-enal
CID 10725799
3-methylbutanamide;propanal
CID 145275365
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal?
The IUPAC name of 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal (CID 164909441) is 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal.
What is the SMILES notation for 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal?
The canonical SMILES for 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal is CC(C)CC(=CC(C)CC=O)CC(C)C.
What is the InChIKey of 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal?
The InChIKey is JSGGOQUKXVGBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-11(2)8-14(9-12(3)4)10-13(5)6-7-15/h7,10-13H,6,8-9H2,1-5H3.
What are the key properties of 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal?
3,7-dimethyl-5-(2-methylpropyl)oct-4-enal has a molecular weight of 210.36 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-(2-methylpropyl)oct-4-enal is sourced from PubChem (CID 164909441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).