4-hept-6-enoxy-3,5-dimethylbenzaldehyde

C16H22O2 — CID 107007315

IUPAC4-hept-6-enoxy-3,5-dimethylbenzaldehyde
SMILESC=CCCCCCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C16H22O2/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyRUXLMWIDOIJDKO-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.24
Rot. Bonds8

About 4-hept-6-enoxy-3,5-dimethylbenzaldehyde

4-hept-6-enoxy-3,5-dimethylbenzaldehyde (PubChem CID 107007315) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-hept-6-enoxy-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-hept-6-enoxy-3,5-dimethylbenzaldehyde
PubChem CID107007315
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-hept-6-enoxy-3,5-dimethylbenzaldehyde
SMILESC=CCCCCCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C16H22O2/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyRUXLMWIDOIJDKO-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
CID 59072946
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde
CID 102474145
3-fluoro-5-hept-6-enoxybenzaldehyde
CID 107007342
6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
CID 106710634
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
3-hept-6-enoxy-4-methoxybenzaldehyde
CID 107007313
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
CID 43807824
3,5-dimethyl-4-(2-propoxyethoxy)benzaldehyde
CID 106453020
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050

Frequently Asked Questions

What is the IUPAC name of 4-hept-6-enoxy-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-hept-6-enoxy-3,5-dimethylbenzaldehyde (CID 107007315) is 4-hept-6-enoxy-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-hept-6-enoxy-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-hept-6-enoxy-3,5-dimethylbenzaldehyde is C=CCCCCCOc1c(C)cc(C=O)cc1C.
What is the InChIKey of 4-hept-6-enoxy-3,5-dimethylbenzaldehyde?
The InChIKey is RUXLMWIDOIJDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of 4-hept-6-enoxy-3,5-dimethylbenzaldehyde?
4-hept-6-enoxy-3,5-dimethylbenzaldehyde has a molecular weight of 246.35 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-6-enoxy-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 107007315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).