[2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate

C39H60O3 — CID 90349212

IUPAC[2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CCCCC)cc(C)c2O)cc(C(C)(C)CCCCC)cc1C(C)(C)CC
InChIInChI=1S/C39H60O3/c1-13-17-19-21-38(9,10)29-23-27(5)35(41)31(24-29)28(6)32-25-30(39(11,12)22-20-18-14-2)26-33(37(7,8)16-4)36(32)42-34(40)15-3/h15,23-26,28,41H,3,13-14,16-22H2,1-2,4-12H3
InChIKeyYRKLDGVWMNGGEQ-UHFFFAOYSA-N
MW576.91 g/mol
LogP11.35
Rot. Bonds16

About [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate

[2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate (PubChem CID 90349212) has the molecular formula C39H60O3 and a molecular weight of 576.91 g/mol. Its IUPAC name is [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate
PubChem CID90349212
Molecular FormulaC39H60O3
Molecular Weight576.91 g/mol
Exact Mass576.45
IUPAC Name[2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CCCCC)cc(C)c2O)cc(C(C)(C)CCCCC)cc1C(C)(C)CC
InChIInChI=1S/C39H60O3/c1-13-17-19-21-38(9,10)29-23-27(5)35(41)31(24-29)28(6)32-25-30(39(11,12)22-20-18-14-2)26-33(37(7,8)16-4)36(32)42-34(40)15-3/h15,23-26,28,41H,3,13-14,16-22H2,1-2,4-12H3
InChIKeyYRKLDGVWMNGGEQ-UHFFFAOYSA-N
XLogP11.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate (CID 90349212) is [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CCCCC)cc(C)c2O)cc(C(C)(C)CCCCC)cc1C(C)(C)CC.
What is the InChIKey of [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate?
The InChIKey is YRKLDGVWMNGGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O3/c1-13-17-19-21-38(9,10)29-23-27(5)35(41)31(24-29)28(6)32-25-30(39(11,12)22-20-18-14-2)26-33(37(7,8)16-4)36(32)42-34(40)15-3/h15,23-26,28,41H,3,13-14,16-22H2,1-2,4-12H3.
What are the key properties of [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate?
[2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate has a molecular weight of 576.91 g/mol, XLogP of 11.35, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 90349212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).