2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate

C35H54O7 — CID 70423505

IUPAC2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate
SMILESCCC(C)COC(=O)C1(OCCCCCCCCCCCCOC(=O)C(C)(CO)CO)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C35H54O7/c1-4-29(2)26-41-33(39)35(22-20-31(21-23-35)30-18-14-13-15-19-30)42-25-17-12-10-8-6-5-7-9-11-16-24-40-32(38)34(3,27-36)28-37/h13-15,18-23,29,31,36-37H,4-12,16-17,24-28H2,1-3H3
InChIKeyRGEYPNANZKLIJU-UHFFFAOYSA-N
MW586.81 g/mol
LogP6.68
Rot. Bonds22

About 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate

2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 70423505) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate
PubChem CID70423505
Molecular FormulaC35H54O7
Molecular Weight586.81 g/mol
Exact Mass586.39
IUPAC Name2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate
SMILESCCC(C)COC(=O)C1(OCCCCCCCCCCCCOC(=O)C(C)(CO)CO)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C35H54O7/c1-4-29(2)26-41-33(39)35(22-20-31(21-23-35)30-18-14-13-15-19-30)42-25-17-12-10-8-6-5-7-9-11-16-24-40-32(38)34(3,27-36)28-37/h13-15,18-23,29,31,36-37H,4-12,16-17,24-28H2,1-3H3
InChIKeyRGEYPNANZKLIJU-UHFFFAOYSA-N
XLogP6.68
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate
CID 70397810
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
1-[2-[1-[2-(1-hydroxyethoxy)ethoxy]-4-phenylcyclohexa-2,5-dien-1-yl]oxyethoxy]ethanol
CID 18793721
[4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate
CID 14365099
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile
CID 18328394
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
[4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate
CID 70398440

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate (CID 70423505) is 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate is CCC(C)COC(=O)C1(OCCCCCCCCCCCCOC(=O)C(C)(CO)CO)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is RGEYPNANZKLIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O7/c1-4-29(2)26-41-33(39)35(22-20-31(21-23-35)30-18-14-13-15-19-30)42-25-17-12-10-8-6-5-7-9-11-16-24-40-32(38)34(3,27-36)28-37/h13-15,18-23,29,31,36-37H,4-12,16-17,24-28H2,1-3H3.
What are the key properties of 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate?
2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 586.81 g/mol, XLogP of 6.68, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 70423505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).