(2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene

C27H42O4 — CID 142024777

IUPAC(2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene
SMILESC=CC.C=CC(=C)COC(=C)/C=C(OCCC/C(C)=C(\C)C=C)\C(=C/C)C(=O)O.CC
InChIInChI=1S/C22H30O4.C3H6.C2H6/c1-8-16(4)15-26-19(7)14-21(20(10-3)22(23)24)25-13-11-12-18(6)17(5)9-2;1-3-2;1-2/h8-10,14H,1-2,4,7,11-13,15H2,3,5-6H3,(H,23,24);3H,1H2,2H3;1-2H3/b18-17+,20-10+,21-14+;;
InChIKeyIWUDPHSBKZFNHR-OBMXLIPESA-N
MW430.63 g/mol
LogP7.71
Rot. Bonds13

About (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene

(2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene (PubChem CID 142024777) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene.

Molecular Properties

Compound Name(2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene
PubChem CID142024777
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene
SMILESC=CC.C=CC(=C)COC(=C)/C=C(OCCC/C(C)=C(\C)C=C)\C(=C/C)C(=O)O.CC
InChIInChI=1S/C22H30O4.C3H6.C2H6/c1-8-16(4)15-26-19(7)14-21(20(10-3)22(23)24)25-13-11-12-18(6)17(5)9-2;1-3-2;1-2/h8-10,14H,1-2,4,7,11-13,15H2,3,5-6H3,(H,23,24);3H,1H2,2H3;1-2H3/b18-17+,20-10+,21-14+;;
InChIKeyIWUDPHSBKZFNHR-OBMXLIPESA-N
XLogP7.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene with MolForge

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Related Compounds

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CID 54003351
4-buta-1,3-dien-2-yloxybutyl acetate
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CID 89227365
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate
CID 165353919
2-butoxybut-2-enoic acid
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CID 91538853
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid
CID 170598218
2-methyl-7-silyloxyhept-1-en-3-one
CID 150129345

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene?
The IUPAC name of (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene (CID 142024777) is (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene.
What is the SMILES notation for (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene?
The canonical SMILES for (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene is C=CC.C=CC(=C)COC(=C)/C=C(OCCC/C(C)=C(\C)C=C)\C(=C/C)C(=O)O.CC.
What is the InChIKey of (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene?
The InChIKey is IWUDPHSBKZFNHR-OBMXLIPESA-N. The full InChI is InChI=1S/C22H30O4.C3H6.C2H6/c1-8-16(4)15-26-19(7)14-21(20(10-3)22(23)24)25-13-11-12-18(6)17(5)9-2;1-3-2;1-2/h8-10,14H,1-2,4,7,11-13,15H2,3,5-6H3,(H,23,24);3H,1H2,2H3;1-2H3/b18-17+,20-10+,21-14+;;.
What are the key properties of (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene?
(2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene has a molecular weight of 430.63 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-[(4E)-4,5-dimethylhepta-4,6-dienoxy]-2-ethylidene-5-(2-methylidenebut-3-enoxy)hexa-3,5-dienoic acid;ethane;prop-1-ene is sourced from PubChem (CID 142024777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).