4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol

C16H21ClO3 — CID 142954611

IUPAC4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol
SMILESCO.O=CC1CCC(O)=C(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H17ClO2.CH4O/c16-14-6-2-11(3-7-14)9-13-5-1-12(10-17)4-8-15(13)18;1-2/h2-3,6-7,10,12,18H,1,4-5,8-9H2;2H,1H3
InChIKeyTYXJUOQYAFTCQK-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.69
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol

4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol (PubChem CID 142954611) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol
PubChem CID142954611
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol
SMILESCO.O=CC1CCC(O)=C(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H17ClO2.CH4O/c16-14-6-2-11(3-7-14)9-13-5-1-12(10-17)4-8-15(13)18;1-2/h2-3,6-7,10,12,18H,1,4-5,8-9H2;2H,1H3
InChIKeyTYXJUOQYAFTCQK-UHFFFAOYSA-N
XLogP3.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-cyclobutylethanone
CID 61077692
2-(4-chlorophenyl)-1-cycloheptylethanone
CID 62588703
[2-[(4-chlorophenyl)methyl]-5,5-dimethylcyclopenten-1-yl]methanol;methanol
CID 161000448
N-(4-chlorophenyl)-N-cyclohexylformamide
CID 87623148
2-[(4-chlorophenyl)methylsulfonyl]-N-cyclohexyl-N-methylacetamide
CID 78852588
(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde
CID 97182063
4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde
CID 174717809
2-[(4-chlorophenyl)methyl]-4-ethyl-1,4-dihydroimidazol-5-one
CID 106952576
4-(4-propylphenyl)cyclohexane-1-carbaldehyde
CID 86668457
4-[2-[6-(4-chlorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde
CID 19094948
[4-[(4-chlorophenyl)methyl]phenyl]methanol
CID 22408254
1-(4-chlorophenyl)propan-2-one;ethane;1-methylpiperidin-4-ol
CID 143607146

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol (CID 142954611) is 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol is CO.O=CC1CCC(O)=C(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol?
The InChIKey is TYXJUOQYAFTCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2.CH4O/c16-14-6-2-11(3-7-14)9-13-5-1-12(10-17)4-8-15(13)18;1-2/h2-3,6-7,10,12,18H,1,4-5,8-9H2;2H,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol?
4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol has a molecular weight of 296.79 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-5-hydroxycyclohept-4-ene-1-carbaldehyde;methanol is sourced from PubChem (CID 142954611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).