4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol

C38H73IO10 — CID 162117942

IUPAC4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol
SMILESCCCCI.CCCCOC(=O)C1CCC(OCCCC)CC1.CCCCOC1CCC(C(=O)O)CC1.CO.O=C(O)C1CCC(O)CC1
InChIInChI=1S/C15H28O3.C11H20O3.C7H12O3.C4H9I.CH4O/c1-3-5-11-17-14-9-7-13(8-10-14)15(16)18-12-6-4-2;1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;8-6-3-1-5(2-4-6)7(9)10;1-2-3-4-5;1-2/h13-14H,3-12H2,1-2H3;9-10H,2-8H2,1H3,(H,12,13);5-6,8H,1-4H2,(H,9,10);2-4H2,1H3;2H,1H3
InChIKeyZHADPDNVIYUYRO-UHFFFAOYSA-N
MW816.90 g/mol
LogP8.60
Rot. Bonds16

About 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol

4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol (PubChem CID 162117942) has the molecular formula C38H73IO10 and a molecular weight of 816.90 g/mol. Its IUPAC name is 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol.

Molecular Properties

Compound Name4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol
PubChem CID162117942
Molecular FormulaC38H73IO10
Molecular Weight816.90 g/mol
Exact Mass816.42
IUPAC Name4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol
SMILESCCCCI.CCCCOC(=O)C1CCC(OCCCC)CC1.CCCCOC1CCC(C(=O)O)CC1.CO.O=C(O)C1CCC(O)CC1
InChIInChI=1S/C15H28O3.C11H20O3.C7H12O3.C4H9I.CH4O/c1-3-5-11-17-14-9-7-13(8-10-14)15(16)18-12-6-4-2;1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;8-6-3-1-5(2-4-6)7(9)10;1-2-3-4-5;1-2/h13-14H,3-12H2,1-2H3;9-10H,2-8H2,1H3,(H,12,13);5-6,8H,1-4H2,(H,9,10);2-4H2,1H3;2H,1H3
InChIKeyZHADPDNVIYUYRO-UHFFFAOYSA-N
XLogP8.60
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.90
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
nonyl 4-(2-cyclohexyloxyethoxy)cyclohexane-1-carboxylate
CID 140892346
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate
CID 140892371

Frequently Asked Questions

What is the IUPAC name of 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol?
The IUPAC name of 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol (CID 162117942) is 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol.
What is the SMILES notation for 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol?
The canonical SMILES for 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol is CCCCI.CCCCOC(=O)C1CCC(OCCCC)CC1.CCCCOC1CCC(C(=O)O)CC1.CO.O=C(O)C1CCC(O)CC1.
What is the InChIKey of 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol?
The InChIKey is ZHADPDNVIYUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3.C11H20O3.C7H12O3.C4H9I.CH4O/c1-3-5-11-17-14-9-7-13(8-10-14)15(16)18-12-6-4-2;1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;8-6-3-1-5(2-4-6)7(9)10;1-2-3-4-5;1-2/h13-14H,3-12H2,1-2H3;9-10H,2-8H2,1H3,(H,12,13);5-6,8H,1-4H2,(H,9,10);2-4H2,1H3;2H,1H3.
What are the key properties of 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol?
4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol has a molecular weight of 816.90 g/mol, XLogP of 8.60, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol is sourced from PubChem (CID 162117942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).