[(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate

C27H34O2 — CID 145122786

IUPAC[(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate
SMILESC=C(C)/C=C\C(=C)C(=C)/C=C(/CCOC(=O)C(=C)C)C(=C)C(=C)/C=C\C(=C)CC
InChIInChI=1S/C27H34O2/c1-11-21(6)13-15-23(8)25(10)26(16-17-29-27(28)20(4)5)18-24(9)22(7)14-12-19(2)3/h12-15,18H,2,4,6-11,16-17H2,1,3,5H3/b14-12-,15-13-,26-18-
InChIKeyHEWXXTVIFHPZSU-MRSNSIKZSA-N
MW390.57 g/mol
LogP7.30
Rot. Bonds13

About [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate

[(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate (PubChem CID 145122786) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate
PubChem CID145122786
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name[(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate
SMILESC=C(C)/C=C\C(=C)C(=C)/C=C(/CCOC(=O)C(=C)C)C(=C)C(=C)/C=C\C(=C)CC
InChIInChI=1S/C27H34O2/c1-11-21(6)13-15-23(8)25(10)26(16-17-29-27(28)20(4)5)18-24(9)22(7)14-12-19(2)3/h12-15,18H,2,4,6-11,16-17H2,1,3,5H3/b14-12-,15-13-,26-18-
InChIKeyHEWXXTVIFHPZSU-MRSNSIKZSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene;propane
CID 144723415
(4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane
CID 145235020
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
[(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate
CID 145357035
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026

Frequently Asked Questions

What is the IUPAC name of [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate?
The IUPAC name of [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate (CID 145122786) is [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate?
The canonical SMILES for [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate is C=C(C)/C=C\C(=C)C(=C)/C=C(/CCOC(=O)C(=C)C)C(=C)C(=C)/C=C\C(=C)CC.
What is the InChIKey of [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate?
The InChIKey is HEWXXTVIFHPZSU-MRSNSIKZSA-N. The full InChI is InChI=1S/C27H34O2/c1-11-21(6)13-15-23(8)25(10)26(16-17-29-27(28)20(4)5)18-24(9)22(7)14-12-19(2)3/h12-15,18H,2,4,6-11,16-17H2,1,3,5H3/b14-12-,15-13-,26-18-.
What are the key properties of [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate?
[(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate has a molecular weight of 390.57 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145122786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).