ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal

C27H44O2 — CID 145122595

IUPACethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/OC)C(=C)CC.C=CC=O.CC
InChIInChI=1S/C22H34O.C3H4O.C2H6/c1-10-17(4)22(23-9)15-21(8)20(7)14-13-19(6)18(5)12-11-16(2)3;1-2-3-4;1-2/h13-16,18H,4,6-8,10-12H2,1-3,5,9H3;2-3H,1H2;1-2H3/b14-13-,22-15+;;
InChIKeyUAHBHLMMFINUCO-ZBDOYCFKSA-N
MW400.65 g/mol
LogP8.18
Rot. Bonds12

About ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal

ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal (PubChem CID 145122595) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal.

Molecular Properties

Compound Nameethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
PubChem CID145122595
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Nameethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/OC)C(=C)CC.C=CC=O.CC
InChIInChI=1S/C22H34O.C3H4O.C2H6/c1-10-17(4)22(23-9)15-21(8)20(7)14-13-19(6)18(5)12-11-16(2)3;1-2-3-4;1-2/h13-16,18H,4,6-8,10-12H2,1-3,5,9H3;2-3H,1H2;1-2H3/b14-13-,22-15+;;
InChIKeyUAHBHLMMFINUCO-ZBDOYCFKSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal?
The IUPAC name of ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal (CID 145122595) is ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal.
What is the SMILES notation for ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal?
The canonical SMILES for ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal is C=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/OC)C(=C)CC.C=CC=O.CC.
What is the InChIKey of ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal?
The InChIKey is UAHBHLMMFINUCO-ZBDOYCFKSA-N. The full InChI is InChI=1S/C22H34O.C3H4O.C2H6/c1-10-17(4)22(23-9)15-21(8)20(7)14-13-19(6)18(5)12-11-16(2)3;1-2-3-4;1-2/h13-16,18H,4,6-8,10-12H2,1-3,5,9H3;2-3H,1H2;1-2H3/b14-13-,22-15+;;.
What are the key properties of ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal?
ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal has a molecular weight of 400.65 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal is sourced from PubChem (CID 145122595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).