5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde

C18H21ClO2 — CID 175393727

IUPAC5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)CCOC1(Cl)CC(C=O)=CC=C1c1ccccc1
InChIInChI=1S/C18H21ClO2/c1-14(2)10-11-21-18(19)12-15(13-20)8-9-17(18)16-6-4-3-5-7-16/h3-9,13-14H,10-12H2,1-2H3
InChIKeyXWAHAFJZINIWGU-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.60
Rot. Bonds6

About 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde

5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 175393727) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID175393727
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)CCOC1(Cl)CC(C=O)=CC=C1c1ccccc1
InChIInChI=1S/C18H21ClO2/c1-14(2)10-11-21-18(19)12-15(13-20)8-9-17(18)16-6-4-3-5-7-16/h3-9,13-14H,10-12H2,1-2H3
InChIKeyXWAHAFJZINIWGU-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 175393763
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
[(1S,2S)-2-ethyl-2-(3-methylbutoxy)cyclopropyl]benzene
CID 102422416
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
3-methylbutyl 2-phenylacetate
CID 7600
3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate
CID 174349458
3-methylbutoxy(phenyl)methanediol
CID 143532405
1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
CID 114988579
3-methyl-1-(3-methylbutoxy)butane;phenoxybenzene
CID 175265120
2-(2-methylpropoxy)-5-phenylbenzaldehyde
CID 54795057
ethylbenzene;3-methyl-1-(3-methylbutoxy)butane
CID 67286495
benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane
CID 175551750

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde (CID 175393727) is 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde is CC(C)CCOC1(Cl)CC(C=O)=CC=C1c1ccccc1.
What is the InChIKey of 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is XWAHAFJZINIWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-14(2)10-11-21-18(19)12-15(13-20)8-9-17(18)16-6-4-3-5-7-16/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde?
5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 304.82 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(3-methylbutoxy)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 175393727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).