2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C15H20O3 — CID 79429452

IUPAC2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CCc2ccccc2C1
InChIInChI=1S/C15H20O3/c1-2-13(16)10-15(14(17)18)8-7-11-5-3-4-6-12(11)9-15/h3-6,13,16H,2,7-10H2,1H3,(H,17,18)
InChIKeyYDJBFUNWZGUCQA-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.41
Rot. Bonds4

About 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 79429452) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID79429452
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CCc2ccccc2C1
InChIInChI=1S/C15H20O3/c1-2-13(16)10-15(14(17)18)8-7-11-5-3-4-6-12(11)9-15/h3-6,13,16H,2,7-10H2,1H3,(H,17,18)
InChIKeyYDJBFUNWZGUCQA-UHFFFAOYSA-N
XLogP2.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Dehydroabietic Acid
CID 94391
5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-
CID 5316430
1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 15618
Tetrahydro-alpha-(1-naphthalenylmethyl)-2-furanpropanoic acid
CID 117180
(1S,4aS,10aR)-1-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 53820179
1,2,3,4-Tetrahydro-2-naphthoic acid
CID 101370
(1S,4aS,10aR)-1-(hydroxymethyl)-4a-methyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145979199
(1S,4aS,10aR)-1-(2-methoxy-2-oxoethyl)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145987655
(1S,4aS,10aR)-1-(2-methoxy-2-oxoethyl)-4a-methyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145989239
Abieta-8,11,13,15-tetraen-18-oic acid
CID 15929992
(1S,4As,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 1201531
4,4-Dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 20439316

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 79429452) is 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CCC(O)CC1(C(=O)O)CCc2ccccc2C1.
What is the InChIKey of 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is YDJBFUNWZGUCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-13(16)10-15(14(17)18)8-7-11-5-3-4-6-12(11)9-15/h3-6,13,16H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 79429452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).