ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

C37H52O3 — CID 143366317

IUPACethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
SMILESCC.CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
InChIInChI=1S/C35H46O3.C2H6/c1-9-35(10-2,29-17-15-27(24(3)21-29)16-20-32(36)34(5,6)7)30-18-19-31(25(4)22-30)28-13-11-26(12-14-28)23-33(37)38-8;1-2/h11-15,17-19,21-22,32,36H,9-10,16,20,23H2,1-8H3;1-2H3
InChIKeyLSGRSOGTALSAID-UHFFFAOYSA-N
MW544.82 g/mol
LogP9.16
Rot. Bonds10

About ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (PubChem CID 143366317) has the molecular formula C37H52O3 and a molecular weight of 544.82 g/mol. Its IUPAC name is ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
PubChem CID143366317
Molecular FormulaC37H52O3
Molecular Weight544.82 g/mol
Exact Mass544.39
IUPAC Nameethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
SMILESCC.CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
InChIInChI=1S/C35H46O3.C2H6/c1-9-35(10-2,29-17-15-27(24(3)21-29)16-20-32(36)34(5,6)7)30-18-19-31(25(4)22-30)28-13-11-26(12-14-28)23-33(37)38-8;1-2/h11-15,17-19,21-22,32,36H,9-10,16,20,23H2,1-8H3;1-2H3
InChIKeyLSGRSOGTALSAID-UHFFFAOYSA-N
XLogP9.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The IUPAC name of ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (CID 143366317) is ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The canonical SMILES for ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is CC.CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1.
What is the InChIKey of ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The InChIKey is LSGRSOGTALSAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O3.C2H6/c1-9-35(10-2,29-17-15-27(24(3)21-29)16-20-32(36)34(5,6)7)30-18-19-31(25(4)22-30)28-13-11-26(12-14-28)23-33(37)38-8;1-2/h11-15,17-19,21-22,32,36H,9-10,16,20,23H2,1-8H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate has a molecular weight of 544.82 g/mol, XLogP of 9.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is sourced from PubChem (CID 143366317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).