2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid

C15H26O4 — CID 163067604

IUPAC2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C)(CCCC(C)O)C(O)C1
InChIInChI=1S/C15H26O4/c1-10(16)5-4-7-15(3)8-6-12(9-13(15)17)11(2)14(18)19/h10,12-13,16-17H,2,4-9H2,1,3H3,(H,18,19)
InChIKeyJSQSEAVNUUXIBG-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.35
Rot. Bonds6

About 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid

2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid (PubChem CID 163067604) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid
PubChem CID163067604
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C)(CCCC(C)O)C(O)C1
InChIInChI=1S/C15H26O4/c1-10(16)5-4-7-15(3)8-6-12(9-13(15)17)11(2)14(18)19/h10,12-13,16-17H,2,4-9H2,1,3H3,(H,18,19)
InChIKeyJSQSEAVNUUXIBG-UHFFFAOYSA-N
XLogP2.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 13855811
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14527143
2-(4-Hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 22297892
2-[(2S,4S,4aS,7R)-4-acetyloxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 10357920
2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 10470524
(1S,4S,5S,9S)-9-hydroxy-8-methylidene-1-propan-2-ylspiro[4.5]decane-4-carboxylic acid
CID 155543491
2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 164611802
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 164619409
2-[(2S,4S,4aS,7S)-4-acetyloxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 164622919
2-[(2R,4S,4aR,5R,8S)-4,5-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 10849383
2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 102065497
NCGC00381105-01_C15H24O4_2-(4,8-Dihydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid
CID 44715772

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid?
The IUPAC name of 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid (CID 163067604) is 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid.
What is the SMILES notation for 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid?
The canonical SMILES for 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid is C=C(C(=O)O)C1CCC(C)(CCCC(C)O)C(O)C1.
What is the InChIKey of 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid?
The InChIKey is JSQSEAVNUUXIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-10(16)5-4-7-15(3)8-6-12(9-13(15)17)11(2)14(18)19/h10,12-13,16-17H,2,4-9H2,1,3H3,(H,18,19).
What are the key properties of 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid?
2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(4-hydroxypentyl)-4-methylcyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 163067604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).