[(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane

C20H34O2 — CID 145122550

IUPAC[(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane
SMILESC=CC(=O)O/C(=C/C(=C)CC)C(=C)C(C)CCC(C)C.CC
InChIInChI=1S/C18H28O2.C2H6/c1-8-14(5)12-17(20-18(19)9-2)16(7)15(6)11-10-13(3)4;1-2/h9,12-13,15H,2,5,7-8,10-11H2,1,3-4,6H3;1-2H3/b17-12+;
InChIKeyGRFWOTGKOFRYPQ-KCUXUEJTSA-N
MW306.49 g/mol
LogP6.22
Rot. Bonds9

About [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane

[(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane (PubChem CID 145122550) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane.

Molecular Properties

Compound Name[(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane
PubChem CID145122550
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name[(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane
SMILESC=CC(=O)O/C(=C/C(=C)CC)C(=C)C(C)CCC(C)C.CC
InChIInChI=1S/C18H28O2.C2H6/c1-8-14(5)12-17(20-18(19)9-2)16(7)15(6)11-10-13(3)4;1-2/h9,12-13,15H,2,5,7-8,10-11H2,1,3-4,6H3;1-2H3/b17-12+;
InChIKeyGRFWOTGKOFRYPQ-KCUXUEJTSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 10804766
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628
Methyl (2e,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 44448216
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, ethyl ester, (E,E)-
CID 13376403
ethyl (2E,4E)-11-ethoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21515756
6-Heptan-3-yl-4-methylpyran-2-one
CID 21520156
tert-butyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522205
4-Hydroxy-6-(11-methylheptadecyl)-pyran-2-one
CID 91825619
Methyl (2z,6r,8s)-4,6-diethyl-3,6-epoxy-8-methyldodeca-2,4-dienoate
CID 10685234
prop-2-enyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 44284091
3-methylbutyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 44284118
[(E)-but-2-enyl] (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 44284401

Frequently Asked Questions

What is the IUPAC name of [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane?
The IUPAC name of [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane (CID 145122550) is [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane.
What is the SMILES notation for [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane?
The canonical SMILES for [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane is C=CC(=O)O/C(=C/C(=C)CC)C(=C)C(C)CCC(C)C.CC.
What is the InChIKey of [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane?
The InChIKey is GRFWOTGKOFRYPQ-KCUXUEJTSA-N. The full InChI is InChI=1S/C18H28O2.C2H6/c1-8-14(5)12-17(20-18(19)9-2)16(7)15(6)11-10-13(3)4;1-2/h9,12-13,15H,2,5,7-8,10-11H2,1,3-4,6H3;1-2H3/b17-12+;.
What are the key properties of [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane?
[(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane has a molecular weight of 306.49 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane is sourced from PubChem (CID 145122550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).