(3S)-3,7-dimethyloct-7-enal

C10H18O — CID 72941617

IUPAC(3S)-3,7-dimethyloct-7-enal
SMILESC=C(C)CCC[C@H](C)CC=O
InChIInChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3/t10-/m0/s1
InChIKeyKQZAHMIZMBERJX-JTQLQIEISA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds6

About (3S)-3,7-dimethyloct-7-enal

(3S)-3,7-dimethyloct-7-enal (PubChem CID 72941617) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (3S)-3,7-dimethyloct-7-enal.

Molecular Properties

Compound Name(3S)-3,7-dimethyloct-7-enal
PubChem CID72941617
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(3S)-3,7-dimethyloct-7-enal
SMILESC=C(C)CCC[C@H](C)CC=O
InChIInChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3/t10-/m0/s1
InChIKeyKQZAHMIZMBERJX-JTQLQIEISA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.96
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

3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
1-p-Menthen-9-al
CID 520440
3-Cyclohexene-1-propanal, beta,4-dimethyl-
CID 110923
2,6,10-Trimethyl-9-undecenal
CID 98403
5-Isopropenyl-cis-2-methylcyclopentane-1-carboxaldehyde, cis-
CID 62095
1-Methyl-4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 106684
3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-penten-1-yl)-
CID 103649
7-Nonenal, 6,8-dimethyl-
CID 57591433
p-Menth-3-en-7-al
CID 15601950
6,10,14-Trimethyl-2-methylenepentadecanal
CID 23286475
2-Methyl-5-(1-methylethenyl)cyclopentanecarboxaldehyde
CID 102684
1,2-Dihydroperillaldehyde
CID 527108

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-dimethyloct-7-enal?
The IUPAC name of (3S)-3,7-dimethyloct-7-enal (CID 72941617) is (3S)-3,7-dimethyloct-7-enal.
What is the SMILES notation for (3S)-3,7-dimethyloct-7-enal?
The canonical SMILES for (3S)-3,7-dimethyloct-7-enal is C=C(C)CCC[C@H](C)CC=O.
What is the InChIKey of (3S)-3,7-dimethyloct-7-enal?
The InChIKey is KQZAHMIZMBERJX-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3/t10-/m0/s1.
What are the key properties of (3S)-3,7-dimethyloct-7-enal?
(3S)-3,7-dimethyloct-7-enal has a molecular weight of 154.25 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-dimethyloct-7-enal is sourced from PubChem (CID 72941617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).