1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde

C21H29ClO2 — CID 174795977

IUPAC1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde
SMILESCOC1(C)CCCC(c2ccc(Cl)cc2)C1.O=CC1=CCCCC1
InChIInChI=1S/C14H19ClO.C7H10O/c1-14(16-2)9-3-4-12(10-14)11-5-7-13(15)8-6-11;8-6-7-4-2-1-3-5-7/h5-8,12H,3-4,9-10H2,1-2H3;4,6H,1-3,5H2
InChIKeyQQWKWDRQFHWQLF-UHFFFAOYSA-N
MW348.91 g/mol
LogP6.09
Rot. Bonds3

About 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde

1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde (PubChem CID 174795977) has the molecular formula C21H29ClO2 and a molecular weight of 348.91 g/mol. Its IUPAC name is 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde
PubChem CID174795977
Molecular FormulaC21H29ClO2
Molecular Weight348.91 g/mol
Exact Mass348.19
IUPAC Name1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde
SMILESCOC1(C)CCCC(c2ccc(Cl)cc2)C1.O=CC1=CCCCC1
InChIInChI=1S/C14H19ClO.C7H10O/c1-14(16-2)9-3-4-12(10-14)11-5-7-13(15)8-6-11;8-6-7-4-2-1-3-5-7/h5-8,12H,3-4,9-10H2,1-2H3;4,6H,1-3,5H2
InChIKeyQQWKWDRQFHWQLF-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexene-1-carbaldehyde
CID 129379888
2-chloro-6-methylidenecyclohex-2-en-1-ol;cyclohexene-1-carbaldehyde
CID 174930144
3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal
CID 117363267
(4-cyclobutylphenyl)-(1-methoxy-3-methylcyclohexyl)methanone
CID 116749559
methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate
CID 86614867
(4-cyclobutylphenyl)-(1-methoxycyclopentyl)methanone
CID 116505722
methyl 3-(cyclohexen-1-yl)-2-methylprop-2-enoate
CID 57076411
3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal
CID 117399936
1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene
CID 117455796
4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carbaldehyde
CID 90657647
N-[3-(4-chlorophenyl)cyclobutyl]-2,2-dimethylcyclopentan-1-amine
CID 79861143
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde?
The IUPAC name of 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde (CID 174795977) is 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde.
What is the SMILES notation for 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde?
The canonical SMILES for 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde is COC1(C)CCCC(c2ccc(Cl)cc2)C1.O=CC1=CCCCC1.
What is the InChIKey of 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde?
The InChIKey is QQWKWDRQFHWQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO.C7H10O/c1-14(16-2)9-3-4-12(10-14)11-5-7-13(15)8-6-11;8-6-7-4-2-1-3-5-7/h5-8,12H,3-4,9-10H2,1-2H3;4,6H,1-3,5H2.
What are the key properties of 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde?
1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde has a molecular weight of 348.91 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-methoxy-3-methylcyclohexyl)benzene;cyclohexene-1-carbaldehyde is sourced from PubChem (CID 174795977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).