2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde

C16H26O — CID 118393078

IUPAC2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde
SMILESCC(C)=CCC[C@@]1(CC=O)CCC(C)=C(C)C1
InChIInChI=1S/C16H26O/c1-13(2)6-5-8-16(10-11-17)9-7-14(3)15(4)12-16/h6,11H,5,7-10,12H2,1-4H3/t16-/m0/s1
InChIKeySLLBPZYHHYHENS-INIZCTEOSA-N
MW234.38 g/mol
LogP4.83
Rot. Bonds5

About 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde

2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde (PubChem CID 118393078) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde
PubChem CID118393078
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde
SMILESCC(C)=CCC[C@@]1(CC=O)CCC(C)=C(C)C1
InChIInChI=1S/C16H26O/c1-13(2)6-5-8-16(10-11-17)9-7-14(3)15(4)12-16/h6,11H,5,7-10,12H2,1-4H3/t16-/m0/s1
InChIKeySLLBPZYHHYHENS-INIZCTEOSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.83
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

2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde
CID 118393067
formaldehyde;2-[1-(3-methylbut-2-enyl)cyclopropyl]acetaldehyde
CID 87279246
1-(bromomethyl)-1-(4-methylpent-3-enyl)cyclopropane
CID 165442832
(3,4-dimethyl-1-propylcyclohex-3-en-1-yl)methanol
CID 118389084
1-[(1R)-3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl]ethanone
CID 118389211
hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran
CID 143749100
5-[1-(3-methylbut-2-enyl)cyclobutyl]pentanal
CID 87388406
2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 144515239
[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate
CID 11737109
1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
CID 23138091
(1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde
CID 11009383
cis-(1R,2R)-2-(iodomethyl)-1-methyl-1-(4-methylpent-3-enyl)cyclopropane
CID 102318246

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde (CID 118393078) is 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde is CC(C)=CCC[C@@]1(CC=O)CCC(C)=C(C)C1.
What is the InChIKey of 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is SLLBPZYHHYHENS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26O/c1-13(2)6-5-8-16(10-11-17)9-7-14(3)15(4)12-16/h6,11H,5,7-10,12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde?
2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 234.38 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 118393078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).