(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate

C36H63O3- — CID 59229457

IUPAC(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate
SMILESCCCCCCCCOC1C(CCC(C)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)[O-])=CC=C(C)C1C
InChIInChI=1S/C36H64O3/c1-8-9-10-11-12-13-27-39-35-33(7)31(5)24-26-34(35)25-23-30(4)20-15-19-28(2)17-14-18-29(3)21-16-22-32(6)36(37)38/h21,24,26,28,30,32-33,35H,8-20,22-23,25,27H2,1-7H3,(H,37,38)/p-1/b29-21+
InChIKeyKWWILFGMEACZBI-XHLNEMQHSA-M
MW543.90 g/mol
LogP9.76
Rot. Bonds23

About (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate

(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate (PubChem CID 59229457) has the molecular formula C36H63O3- and a molecular weight of 543.90 g/mol. Its IUPAC name is (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate.

Molecular Properties

Compound Name(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate
PubChem CID59229457
Molecular FormulaC36H63O3-
Molecular Weight543.90 g/mol
Exact Mass543.48
IUPAC Name(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate
SMILESCCCCCCCCOC1C(CCC(C)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)[O-])=CC=C(C)C1C
InChIInChI=1S/C36H64O3/c1-8-9-10-11-12-13-27-39-35-33(7)31(5)24-26-34(35)25-23-30(4)20-15-19-28(2)17-14-18-29(3)21-16-22-32(6)36(37)38/h21,24,26,28,30,32-33,35H,8-20,22-23,25,27H2,1-7H3,(H,37,38)/p-1/b29-21+
InChIKeyKWWILFGMEACZBI-XHLNEMQHSA-M
XLogP9.76
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate?
The IUPAC name of (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate (CID 59229457) is (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate.
What is the SMILES notation for (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate?
The canonical SMILES for (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate is CCCCCCCCOC1C(CCC(C)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)[O-])=CC=C(C)C1C.
What is the InChIKey of (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate?
The InChIKey is KWWILFGMEACZBI-XHLNEMQHSA-M. The full InChI is InChI=1S/C36H64O3/c1-8-9-10-11-12-13-27-39-35-33(7)31(5)24-26-34(35)25-23-30(4)20-15-19-28(2)17-14-18-29(3)21-16-22-32(6)36(37)38/h21,24,26,28,30,32-33,35H,8-20,22-23,25,27H2,1-7H3,(H,37,38)/p-1/b29-21+.
What are the key properties of (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate?
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate has a molecular weight of 543.90 g/mol, XLogP of 9.76, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate is sourced from PubChem (CID 59229457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).