5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde

C15H21ClO2 — CID 88914586

IUPAC5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde
SMILESCCCC(CCC)Oc1cc(C)c(Cl)cc1C=O
InChIInChI=1S/C15H21ClO2/c1-4-6-13(7-5-2)18-15-8-11(3)14(16)9-12(15)10-17/h8-10,13H,4-7H2,1-3H3
InChIKeyMHNDZBFRVMPMMB-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.81
Rot. Bonds7

About 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde

5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde (PubChem CID 88914586) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde
PubChem CID88914586
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde
SMILESCCCC(CCC)Oc1cc(C)c(Cl)cc1C=O
InChIInChI=1S/C15H21ClO2/c1-4-6-13(7-5-2)18-15-8-11(3)14(16)9-12(15)10-17/h8-10,13H,4-7H2,1-3H3
InChIKeyMHNDZBFRVMPMMB-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.81
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

5-bromo-2-heptan-4-yloxybenzaldehyde
CID 89176565
5-chloro-2,4-dimethylbenzaldehyde
CID 82645261
5-chloro-2-hydroxy-4-methylbenzaldehyde;methoxymethane
CID 143926582
2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)pentanehydrazide
CID 83047266
(4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate
CID 167898282
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
(4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate
CID 154856972
ethyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-fluoroacetate
CID 79357323
2-amino-4-chloro-5-ethoxybenzaldehyde
CID 130139421
4-chloro-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171004500
3-chloro-N,4-dimethyl-5-octan-4-yloxyaniline
CID 177223273

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde?
The IUPAC name of 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde (CID 88914586) is 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde?
The canonical SMILES for 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde is CCCC(CCC)Oc1cc(C)c(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde?
The InChIKey is MHNDZBFRVMPMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-4-6-13(7-5-2)18-15-8-11(3)14(16)9-12(15)10-17/h8-10,13H,4-7H2,1-3H3.
What are the key properties of 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde?
5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde has a molecular weight of 268.78 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde is sourced from PubChem (CID 88914586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).