5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C20H34O4 — CID 3439304

IUPAC5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(CO)CCO
InChIInChI=1S/C20H34O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h15-17,21-22H,1,4-13H2,2-3H3,(H,23,24)
InChIKeyNMJFUGHUXVDUIU-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.62
Rot. Bonds7

About 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 3439304) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID3439304
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(CO)CCO
InChIInChI=1S/C20H34O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h15-17,21-22H,1,4-13H2,2-3H3,(H,23,24)
InChIKeyNMJFUGHUXVDUIU-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 3439304) is 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(CO)CCO.
What is the InChIKey of 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is NMJFUGHUXVDUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h15-17,21-22H,1,4-13H2,2-3H3,(H,23,24).
What are the key properties of 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-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 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 3439304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).