3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol

C19H30O6 — CID 69129332

IUPAC3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol
SMILESCC(C)(C)COC(=O)c1cccc(C(=O)O)c1.OCCCCCCO
InChIInChI=1S/C13H16O4.C6H14O2/c1-13(2,3)8-17-12(16)10-6-4-5-9(7-10)11(14)15;7-5-3-1-2-4-6-8/h4-7H,8H2,1-3H3,(H,14,15);7-8H,1-6H2
InChIKeySZGJBLLTJBKSNF-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.12
Rot. Bonds8

About 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol

3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol (PubChem CID 69129332) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol
PubChem CID69129332
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol
SMILESCC(C)(C)COC(=O)c1cccc(C(=O)O)c1.OCCCCCCO
InChIInChI=1S/C13H16O4.C6H14O2/c1-13(2,3)8-17-12(16)10-6-4-5-9(7-10)11(14)15;7-5-3-1-2-4-6-8/h4-7H,8H2,1-3H3,(H,14,15);7-8H,1-6H2
InChIKeySZGJBLLTJBKSNF-UHFFFAOYSA-N
XLogP3.12
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-(6-hydroxyhexoxycarbonyl)benzoate
CID 19593974
benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
CID 67386946
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
CID 175322023
CID 159629695
CID 159629695

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol?
The IUPAC name of 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol (CID 69129332) is 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol.
What is the SMILES notation for 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol?
The canonical SMILES for 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol is CC(C)(C)COC(=O)c1cccc(C(=O)O)c1.OCCCCCCO.
What is the InChIKey of 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol?
The InChIKey is SZGJBLLTJBKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.C6H14O2/c1-13(2,3)8-17-12(16)10-6-4-5-9(7-10)11(14)15;7-5-3-1-2-4-6-8/h4-7H,8H2,1-3H3,(H,14,15);7-8H,1-6H2.
What are the key properties of 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol?
3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol has a molecular weight of 354.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol is sourced from PubChem (CID 69129332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).