1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol

C36H60O5 — CID 138529352

IUPAC1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol
SMILESC=C(CO)C(O)OCC(CCCCCCC(CCCO)CCC1=CCC2C=C(CCCC(C)C)C=CC2=C1)COC
InChIInChI=1S/C36H60O5/c1-28(2)11-9-14-31-18-20-35-24-32(19-21-34(35)23-31)17-16-30(15-10-22-37)12-7-5-6-8-13-33(26-40-4)27-41-36(39)29(3)25-38/h18-20,23-24,28,30,33-34,36-39H,3,5-17,21-22,25-27H2,1-2,4H3
InChIKeyCOUPLINIHYRTBN-UHFFFAOYSA-N
MW572.87 g/mol
LogP7.84
Rot. Bonds24

About 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol

1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol (PubChem CID 138529352) has the molecular formula C36H60O5 and a molecular weight of 572.87 g/mol. Its IUPAC name is 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol.

Molecular Properties

Compound Name1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol
PubChem CID138529352
Molecular FormulaC36H60O5
Molecular Weight572.87 g/mol
Exact Mass572.44
IUPAC Name1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol
SMILESC=C(CO)C(O)OCC(CCCCCCC(CCCO)CCC1=CCC2C=C(CCCC(C)C)C=CC2=C1)COC
InChIInChI=1S/C36H60O5/c1-28(2)11-9-14-31-18-20-35-24-32(19-21-34(35)23-31)17-16-30(15-10-22-37)12-7-5-6-8-13-33(26-40-4)27-41-36(39)29(3)25-38/h18-20,23-24,28,30,33-34,36-39H,3,5-17,21-22,25-27H2,1-2,4H3
InChIKeyCOUPLINIHYRTBN-UHFFFAOYSA-N
XLogP7.84
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.87
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol?
The IUPAC name of 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol (CID 138529352) is 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol.
What is the SMILES notation for 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol?
The canonical SMILES for 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol is C=C(CO)C(O)OCC(CCCCCCC(CCCO)CCC1=CCC2C=C(CCCC(C)C)C=CC2=C1)COC.
What is the InChIKey of 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol?
The InChIKey is COUPLINIHYRTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O5/c1-28(2)11-9-14-31-18-20-35-24-32(19-21-34(35)23-31)17-16-30(15-10-22-37)12-7-5-6-8-13-33(26-40-4)27-41-36(39)29(3)25-38/h18-20,23-24,28,30,33-34,36-39H,3,5-17,21-22,25-27H2,1-2,4H3.
What are the key properties of 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol?
1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol has a molecular weight of 572.87 g/mol, XLogP of 7.84, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-hydroxy-2-(methoxymethyl)-9-[2-[6-(4-methylpentyl)-4,4a-dihydronaphthalen-2-yl]ethyl]dodecoxy]-2-methylidenepropane-1,3-diol is sourced from PubChem (CID 138529352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).