(2-formylphenyl) hept-6-enoate

C14H16O3 — CID 87432029

IUPAC(2-formylphenyl) hept-6-enoate
SMILESC=CCCCCC(=O)Oc1ccccc1C=O
InChIInChI=1S/C14H16O3/c1-2-3-4-5-10-14(16)17-13-9-7-6-8-12(13)11-15/h2,6-9,11H,1,3-5,10H2
InChIKeyCMJKASCUIJLHCQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.15
Rot. Bonds7

About (2-formylphenyl) hept-6-enoate

(2-formylphenyl) hept-6-enoate (PubChem CID 87432029) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2-formylphenyl) hept-6-enoate.

Molecular Properties

Compound Name(2-formylphenyl) hept-6-enoate
PubChem CID87432029
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2-formylphenyl) hept-6-enoate
SMILESC=CCCCCC(=O)Oc1ccccc1C=O
InChIInChI=1S/C14H16O3/c1-2-3-4-5-10-14(16)17-13-9-7-6-8-12(13)11-15/h2,6-9,11H,1,3-5,10H2
InChIKeyCMJKASCUIJLHCQ-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-formylphenyl) 5-hydroxypentanoate
CID 87706560
(2-formylphenyl) but-3-enoate
CID 24823455
naphthalen-2-yl undec-10-enoate
CID 4206376
(2-chlorophenyl) pent-4-enoate
CID 66826844
undec-10-enoyl benzenecarboperoxoate
CID 14098196
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
dinaphthalen-1-yl dodecanedioate
CID 14512922
dec-9-eneperoxoic acid
CID 177164421
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
bis(2-fluorophenyl) hexanedioate
CID 91704928
(2-formylphenyl) 3-methylpentanoate
CID 145320755
(2-pentanoyloxyphenyl) hexanoate
CID 90024108

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) hept-6-enoate?
The IUPAC name of (2-formylphenyl) hept-6-enoate (CID 87432029) is (2-formylphenyl) hept-6-enoate.
What is the SMILES notation for (2-formylphenyl) hept-6-enoate?
The canonical SMILES for (2-formylphenyl) hept-6-enoate is C=CCCCCC(=O)Oc1ccccc1C=O.
What is the InChIKey of (2-formylphenyl) hept-6-enoate?
The InChIKey is CMJKASCUIJLHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-3-4-5-10-14(16)17-13-9-7-6-8-12(13)11-15/h2,6-9,11H,1,3-5,10H2.
What are the key properties of (2-formylphenyl) hept-6-enoate?
(2-formylphenyl) hept-6-enoate has a molecular weight of 232.28 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) hept-6-enoate is sourced from PubChem (CID 87432029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).