2-chloro-6-heptoxybenzaldehyde

C14H19ClO2 — CID 45282902

IUPAC2-chloro-6-heptoxybenzaldehyde
SMILESCCCCCCCOc1cccc(Cl)c1C=O
InChIInChI=1S/C14H19ClO2/c1-2-3-4-5-6-10-17-14-9-7-8-13(15)12(14)11-16/h7-9,11H,2-6,10H2,1H3
InChIKeyVBUYLLJMCZSUKY-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.50
Rot. Bonds8

About 2-chloro-6-heptoxybenzaldehyde

2-chloro-6-heptoxybenzaldehyde (PubChem CID 45282902) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-6-heptoxybenzaldehyde.

Molecular Properties

Compound Name2-chloro-6-heptoxybenzaldehyde
PubChem CID45282902
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-chloro-6-heptoxybenzaldehyde
SMILESCCCCCCCOc1cccc(Cl)c1C=O
InChIInChI=1S/C14H19ClO2/c1-2-3-4-5-6-10-17-14-9-7-8-13(15)12(14)11-16/h7-9,11H,2-6,10H2,1H3
InChIKeyVBUYLLJMCZSUKY-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(4-methoxybutoxy)benzaldehyde
CID 104647699
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115
2-chloro-6-(2-ethylsulfonylethoxy)benzaldehyde
CID 60790501
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355688
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
2-chloro-6-(2-methylbutoxy)benzaldehyde
CID 62104198
2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde
CID 114459538
2-chloro-6-hexoxybenzonitrile
CID 63513082
N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine
CID 114319420
2-[2-[benzyl(methyl)amino]ethoxy]-6-chlorobenzaldehyde
CID 18933661
(2-pentoxyphenyl) formate
CID 173195289
1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-heptoxybenzaldehyde?
The IUPAC name of 2-chloro-6-heptoxybenzaldehyde (CID 45282902) is 2-chloro-6-heptoxybenzaldehyde.
What is the SMILES notation for 2-chloro-6-heptoxybenzaldehyde?
The canonical SMILES for 2-chloro-6-heptoxybenzaldehyde is CCCCCCCOc1cccc(Cl)c1C=O.
What is the InChIKey of 2-chloro-6-heptoxybenzaldehyde?
The InChIKey is VBUYLLJMCZSUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-2-3-4-5-6-10-17-14-9-7-8-13(15)12(14)11-16/h7-9,11H,2-6,10H2,1H3.
What are the key properties of 2-chloro-6-heptoxybenzaldehyde?
2-chloro-6-heptoxybenzaldehyde has a molecular weight of 254.76 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-heptoxybenzaldehyde is sourced from PubChem (CID 45282902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).