2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid

C17H30O5 — CID 102105765

IUPAC2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCC(O)CCC(C)CCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)
InChIKeyWPTRTTWYMWWUTQ-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.00
Rot. Bonds9

About 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid

2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid (PubChem CID 102105765) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
PubChem CID102105765
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCC(O)CCC(C)CCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)
InChIKeyWPTRTTWYMWWUTQ-UHFFFAOYSA-N
XLogP3.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473063
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903802
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903798
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984266
bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium
CID 155635723
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
CID 91721825

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid (CID 102105765) is 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid is CC(O)CCC(C)CCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid?
The InChIKey is WPTRTTWYMWWUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid?
2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid has a molecular weight of 314.42 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102105765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).