[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

C43H64O4 — CID 58289360

IUPAC[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC(=O)/C=C/c5ccc(OCC)c(CO)c5)CCC45CC35CCC12C)C(C)C
InChIInChI=1S/C43H64O4/c1-10-46-34-15-13-31(25-32(34)26-44)14-18-38(45)47-37-20-22-42-27-43(42)24-23-40(8)33(30(5)12-11-29(4)28(2)3)19-21-41(40,9)36(43)17-16-35(42)39(37,6)7/h13-15,18,25,28,30,33,35-37,44H,4,10-12,16-17,19-24,26-27H2,1-3,5-9H3/b18-14+
InChIKeyOGZQQNZJGRTKIM-NBVRZTHBSA-N
MW644.98 g/mol
LogP10.57
Rot. Bonds11

About [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 58289360) has the molecular formula C43H64O4 and a molecular weight of 644.98 g/mol. Its IUPAC name is [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
PubChem CID58289360
Molecular FormulaC43H64O4
Molecular Weight644.98 g/mol
Exact Mass644.48
IUPAC Name[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC(=O)/C=C/c5ccc(OCC)c(CO)c5)CCC45CC35CCC12C)C(C)C
InChIInChI=1S/C43H64O4/c1-10-46-34-15-13-31(25-32(34)26-44)14-18-38(45)47-37-20-22-42-27-43(42)24-23-40(8)33(30(5)12-11-29(4)28(2)3)19-21-41(40,9)36(43)17-16-35(42)39(37,6)7/h13-15,18,25,28,30,33,35-37,44H,4,10-12,16-17,19-24,26-27H2,1-3,5-9H3/b18-14+
InChIKeyOGZQQNZJGRTKIM-NBVRZTHBSA-N
XLogP10.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate (CID 58289360) is [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate is C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC(=O)/C=C/c5ccc(OCC)c(CO)c5)CCC45CC35CCC12C)C(C)C.
What is the InChIKey of [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is OGZQQNZJGRTKIM-NBVRZTHBSA-N. The full InChI is InChI=1S/C43H64O4/c1-10-46-34-15-13-31(25-32(34)26-44)14-18-38(45)47-37-20-22-42-27-43(42)24-23-40(8)33(30(5)12-11-29(4)28(2)3)19-21-41(40,9)36(43)17-16-35(42)39(37,6)7/h13-15,18,25,28,30,33,35-37,44H,4,10-12,16-17,19-24,26-27H2,1-3,5-9H3/b18-14+.
What are the key properties of [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 644.98 g/mol, XLogP of 10.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 58289360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).