2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid

C17H22O4 — CID 125495466

IUPAC2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
SMILESCC(C)=CCC[C@@H](C)CC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C17H22O4/c1-12(2)7-6-8-13(3)11-16(18)21-15-10-5-4-9-14(15)17(19)20/h4-5,7,9-10,13H,6,8,11H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyCESXMLRIXJSLNA-CYBMUJFWSA-N
MW290.36 g/mol
LogP4.06
Rot. Bonds7

About 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid

2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid (PubChem CID 125495466) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
PubChem CID125495466
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
SMILESCC(C)=CCC[C@@H](C)CC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C17H22O4/c1-12(2)7-6-8-13(3)11-16(18)21-15-10-5-4-9-14(15)17(19)20/h4-5,7,9-10,13H,6,8,11H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyCESXMLRIXJSLNA-CYBMUJFWSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3,7-dimethyloct-6-enoate
CID 142994428
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-pent-2-en-3-yloxybenzoic acid
CID 91304181
[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
CID 53245135
2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 123878654
2-(2-ethoxyacetyl)oxybenzoic acid
CID 163885904
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal
CID 135304015
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid?
The IUPAC name of 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid (CID 125495466) is 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid.
What is the SMILES notation for 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid?
The canonical SMILES for 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid is CC(C)=CCC[C@@H](C)CC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid?
The InChIKey is CESXMLRIXJSLNA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22O4/c1-12(2)7-6-8-13(3)11-16(18)21-15-10-5-4-9-14(15)17(19)20/h4-5,7,9-10,13H,6,8,11H2,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid?
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid is sourced from PubChem (CID 125495466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).