5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C20H34O4 — CID 14779653

IUPAC5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O
InChIInChI=1S/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)
InChIKeyRPHNSADJHUEKRG-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.62
Rot. Bonds7

About 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 14779653) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID14779653
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O
InChIInChI=1S/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)
InChIKeyRPHNSADJHUEKRG-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-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 14779653) is 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O.
What is the InChIKey of 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is RPHNSADJHUEKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24).
What are the key properties of 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic 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-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 14779653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).