9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid

C20H34O4 — CID 162974912

IUPAC9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid
SMILESCC(CO)CCCC(C)C1CCC(C)C12CC=C(C(=O)O)C(O)C2
InChIInChI=1S/C20H34O4/c1-13(12-21)5-4-6-14(2)17-8-7-15(3)20(17)10-9-16(19(23)24)18(22)11-20/h9,13-15,17-18,21-22H,4-8,10-12H2,1-3H3,(H,23,24)
InChIKeyWPEHANBMYIXAGR-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.62
Rot. Bonds7

About 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid

9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid (PubChem CID 162974912) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid
PubChem CID162974912
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid
SMILESCC(CO)CCCC(C)C1CCC(C)C12CC=C(C(=O)O)C(O)C2
InChIInChI=1S/C20H34O4/c1-13(12-21)5-4-6-14(2)17-8-7-15(3)20(17)10-9-16(19(23)24)18(22)11-20/h9,13-15,17-18,21-22H,4-8,10-12H2,1-3H3,(H,23,24)
InChIKeyWPEHANBMYIXAGR-UHFFFAOYSA-N
XLogP3.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid?
The IUPAC name of 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid (CID 162974912) is 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid.
What is the SMILES notation for 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid?
The canonical SMILES for 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid is CC(CO)CCCC(C)C1CCC(C)C12CC=C(C(=O)O)C(O)C2.
What is the InChIKey of 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid?
The InChIKey is WPEHANBMYIXAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(12-21)5-4-6-14(2)17-8-7-15(3)20(17)10-9-16(19(23)24)18(22)11-20/h9,13-15,17-18,21-22H,4-8,10-12H2,1-3H3,(H,23,24).
What are the key properties of 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid?
9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid has a molecular weight of 338.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]dec-7-ene-8-carboxylic acid is sourced from PubChem (CID 162974912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).