1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde

C13H20O — CID 141341095

IUPAC1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCC1CCC2CCCC=C2C1(C)C=O
InChIInChI=1S/C13H20O/c1-10-7-8-11-5-3-4-6-12(11)13(10,2)9-14/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyKAHQOJBMMSVDQM-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds1

About 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde

1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 141341095) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID141341095
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCC1CCC2CCCC=C2C1(C)C=O
InChIInChI=1S/C13H20O/c1-10-7-8-11-5-3-4-6-12(11)13(10,2)9-14/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyKAHQOJBMMSVDQM-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
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

(4aR,10aS)-4a-methyl-2,3,4,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene
CID 59720392
2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol
CID 175519437
(3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one
CID 163983159
6-chloro-2-fluoro-1-methylcyclohex-2-ene-1-carbaldehyde
CID 123859456
(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 15599975
(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 141401221
(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde
CID 89249816
(1R)-1-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 100929671
(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 11109108
2-methylcyclohex-2-ene-1-carbaldehyde
CID 15178761
2,4,4a,5,6,7-hexahydro-1H-quinolin-3-one
CID 173015286
3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320201

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde (CID 141341095) is 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde is CC1CCC2CCCC=C2C1(C)C=O.
What is the InChIKey of 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is KAHQOJBMMSVDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-10-7-8-11-5-3-4-6-12(11)13(10,2)9-14/h6,9-11H,3-5,7-8H2,1-2H3.
What are the key properties of 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde?
1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 192.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 141341095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).