4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate

C30H34O12 — CID 145276278

IUPAC4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate
SMILESCCOCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOCC)c3)CC2)c#cc1O
InChIInChI=1S/C30H34O12/c1-3-37-13-15-39-29(35)23-17-21(9-11-25(23)31)41-27(33)19-5-7-20(8-6-19)28(34)42-22-10-12-26(32)24(18-22)30(36)40-16-14-38-4-2/h9,11,17-20,31-32H,3-8,13-16H2,1-2H3
InChIKeyRHYIBHXVZZLROT-UHFFFAOYSA-N
MW586.59 g/mol
LogP3.40
Rot. Bonds14

About 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate

4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 145276278) has the molecular formula C30H34O12 and a molecular weight of 586.59 g/mol. Its IUPAC name is 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate
PubChem CID145276278
Molecular FormulaC30H34O12
Molecular Weight586.59 g/mol
Exact Mass586.21
IUPAC Name4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate
SMILESCCOCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOCC)c3)CC2)c#cc1O
InChIInChI=1S/C30H34O12/c1-3-37-13-15-39-29(35)23-17-21(9-11-25(23)31)41-27(33)19-5-7-20(8-6-19)28(34)42-22-10-12-26(32)24(18-22)30(36)40-16-14-38-4-2/h9,11,17-20,31-32H,3-8,13-16H2,1-2H3
InChIKeyRHYIBHXVZZLROT-UHFFFAOYSA-N
XLogP3.40
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 129258150
4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134412904
bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one
CID 161244328
ethyl 5-benzoyloxy-2-hydroxybenzoate
CID 18544052
5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid
CID 166900708
4-[2-(2-ethoxyethoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 69099387
2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate
CID 666647
bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid
CID 159108721
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
2-butoxyethyl 3-aminonaphthalene-2-carboxylate
CID 61302466
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-hydroxybenzoate
CID 86171839

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate (CID 145276278) is 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate is CCOCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOCC)c3)CC2)c#cc1O.
What is the InChIKey of 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is RHYIBHXVZZLROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O12/c1-3-37-13-15-39-29(35)23-17-21(9-11-25(23)31)41-27(33)19-5-7-20(8-6-19)28(34)42-22-10-12-26(32)24(18-22)30(36)40-16-14-38-4-2/h9,11,17-20,31-32H,3-8,13-16H2,1-2H3.
What are the key properties of 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate?
4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 586.59 g/mol, XLogP of 3.40, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 145276278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).