(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate

C28H49O4- — CID 59824213

IUPAC(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate
SMILESCCC1C=CC(C)C(C)C1OC(CO)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)[O-]
InChIInChI=1S/C28H50O4/c1-7-25-18-17-22(4)24(6)27(25)32-26(19-29)16-10-14-21(3)12-8-11-20(2)13-9-15-23(5)28(30)31/h13,17-18,21-27,29H,7-12,14-16,19H2,1-6H3,(H,30,31)/p-1/b20-13+
InChIKeyLRHBLBXTTHJCHO-DEDYPNTBSA-M
MW449.70 g/mol
LogP5.69
Rot. Bonds16

About (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate

(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate (PubChem CID 59824213) has the molecular formula C28H49O4- and a molecular weight of 449.70 g/mol. Its IUPAC name is (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate.

Molecular Properties

Compound Name(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate
PubChem CID59824213
Molecular FormulaC28H49O4-
Molecular Weight449.70 g/mol
Exact Mass449.36
IUPAC Name(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate
SMILESCCC1C=CC(C)C(C)C1OC(CO)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)[O-]
InChIInChI=1S/C28H50O4/c1-7-25-18-17-22(4)24(6)27(25)32-26(19-29)16-10-14-21(3)12-8-11-20(2)13-9-15-23(5)28(30)31/h13,17-18,21-27,29H,7-12,14-16,19H2,1-6H3,(H,30,31)/p-1/b20-13+
InChIKeyLRHBLBXTTHJCHO-DEDYPNTBSA-M
XLogP5.69
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
CID 59824181
(6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol
CID 89374938
14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid
CID 72571506
(E)-2,6-dimethylnon-5-enoate
CID 59229388
(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate
CID 59271564
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
CID 59271352
(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
CID 143728384
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
CID 59229241
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(5E,10E)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59229337
(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59271542

Frequently Asked Questions

What is the IUPAC name of (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate?
The IUPAC name of (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate (CID 59824213) is (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate.
What is the SMILES notation for (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate?
The canonical SMILES for (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate is CCC1C=CC(C)C(C)C1OC(CO)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)[O-].
What is the InChIKey of (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate?
The InChIKey is LRHBLBXTTHJCHO-DEDYPNTBSA-M. The full InChI is InChI=1S/C28H50O4/c1-7-25-18-17-22(4)24(6)27(25)32-26(19-29)16-10-14-21(3)12-8-11-20(2)13-9-15-23(5)28(30)31/h13,17-18,21-27,29H,7-12,14-16,19H2,1-6H3,(H,30,31)/p-1/b20-13+.
What are the key properties of (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate?
(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate has a molecular weight of 449.70 g/mol, XLogP of 5.69, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate is sourced from PubChem (CID 59824213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).