1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid

C38H40O10 — CID 67938666

IUPAC1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid
SMILESO=C(O)CCCCCCCC(=O)O.O=C(O)c1ccc(C2CCc3cc(C(=O)O)ccc32)cc1.Oc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H14O4.C12H10O2.C9H16O4/c18-16(19)11-3-1-10(2-4-11)14-7-5-12-9-13(17(20)21)6-8-15(12)14;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;10-8(11)6-4-2-1-3-5-7-9(12)13/h1-4,6,8-9,14H,5,7H2,(H,18,19)(H,20,21);1-8,13-14H;1-7H2,(H,10,11)(H,12,13)
InChIKeyHFBSUCOSTBZGFE-UHFFFAOYSA-N
MW656.73 g/mol
LogP7.81
Rot. Bonds12

About 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid

1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid (PubChem CID 67938666) has the molecular formula C38H40O10 and a molecular weight of 656.73 g/mol. Its IUPAC name is 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid.

Molecular Properties

Compound Name1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid
PubChem CID67938666
Molecular FormulaC38H40O10
Molecular Weight656.73 g/mol
Exact Mass656.26
IUPAC Name1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid
SMILESO=C(O)CCCCCCCC(=O)O.O=C(O)c1ccc(C2CCc3cc(C(=O)O)ccc32)cc1.Oc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H14O4.C12H10O2.C9H16O4/c18-16(19)11-3-1-10(2-4-11)14-7-5-12-9-13(17(20)21)6-8-15(12)14;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;10-8(11)6-4-2-1-3-5-7-9(12)13/h1-4,6,8-9,14H,5,7H2,(H,18,19)(H,20,21);1-8,13-14H;1-7H2,(H,10,11)(H,12,13)
InChIKeyHFBSUCOSTBZGFE-UHFFFAOYSA-N
XLogP7.81
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 57.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid?
The IUPAC name of 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid (CID 67938666) is 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid.
What is the SMILES notation for 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid?
The canonical SMILES for 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid is O=C(O)CCCCCCCC(=O)O.O=C(O)c1ccc(C2CCc3cc(C(=O)O)ccc32)cc1.Oc1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid?
The InChIKey is HFBSUCOSTBZGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4.C12H10O2.C9H16O4/c18-16(19)11-3-1-10(2-4-11)14-7-5-12-9-13(17(20)21)6-8-15(12)14;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;10-8(11)6-4-2-1-3-5-7-9(12)13/h1-4,6,8-9,14H,5,7H2,(H,18,19)(H,20,21);1-8,13-14H;1-7H2,(H,10,11)(H,12,13).
What are the key properties of 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid?
1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid has a molecular weight of 656.73 g/mol, XLogP of 7.81, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid;4-(4-hydroxyphenyl)phenol;nonanedioic acid is sourced from PubChem (CID 67938666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).