2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol

C32H40O7 — CID 129273287

IUPAC2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
SMILESCC#CC1(O)C(OCOCc2ccccc2)C(C)CCC1(OCOCc1ccccc1)C(C)(O)C#COCC
InChIInChI=1S/C32H40O7/c1-5-18-31(34)29(38-24-36-22-27-13-9-7-10-14-27)26(3)17-19-32(31,30(4,33)20-21-35-6-2)39-25-37-23-28-15-11-8-12-16-28/h7-16,26,29,33-34H,6,17,19,22-25H2,1-4H3
InChIKeyGEKRXSUNGBSRAY-UHFFFAOYSA-N
MW536.67 g/mol
LogP4.41
Rot. Bonds12

About 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol

2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol (PubChem CID 129273287) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol.

Molecular Properties

Compound Name2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
PubChem CID129273287
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Name2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
SMILESCC#CC1(O)C(OCOCc2ccccc2)C(C)CCC1(OCOCc1ccccc1)C(C)(O)C#COCC
InChIInChI=1S/C32H40O7/c1-5-18-31(34)29(38-24-36-22-27-13-9-7-10-14-27)26(3)17-19-32(31,30(4,33)20-21-35-6-2)39-25-37-23-28-15-11-8-12-16-28/h7-16,26,29,33-34H,6,17,19,22-25H2,1-4H3
InChIKeyGEKRXSUNGBSRAY-UHFFFAOYSA-N
XLogP4.41
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
CID 134466931
(4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one
CID 129273249
[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene
CID 129275756
3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
CID 139436981
(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
CID 134467011
4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one
CID 134466949
(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol
CID 10914512
(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one
CID 134467005
(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol
CID 117070838
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
1-methyl-2-phenylmethoxyspiro[2.5]octan-2-ol
CID 134987886

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol?
The IUPAC name of 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol (CID 129273287) is 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol.
What is the SMILES notation for 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol?
The canonical SMILES for 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol is CC#CC1(O)C(OCOCc2ccccc2)C(C)CCC1(OCOCc1ccccc1)C(C)(O)C#COCC.
What is the InChIKey of 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol?
The InChIKey is GEKRXSUNGBSRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O7/c1-5-18-31(34)29(38-24-36-22-27-13-9-7-10-14-27)26(3)17-19-32(31,30(4,33)20-21-35-6-2)39-25-37-23-28-15-11-8-12-16-28/h7-16,26,29,33-34H,6,17,19,22-25H2,1-4H3.
What are the key properties of 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol?
2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol has a molecular weight of 536.67 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol is sourced from PubChem (CID 129273287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).