ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal

C22H40O2 — CID 145122900

IUPACethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal
SMILESC=C(CC)/C(=C\C(=C)C(C)CCC(C)CC)OC.C=CC=O.CC
InChIInChI=1S/C17H30O.C3H4O.C2H6/c1-8-13(3)10-11-15(5)16(6)12-17(18-7)14(4)9-2;1-2-3-4;1-2/h12-13,15H,4,6,8-11H2,1-3,5,7H3;2-3H,1H2;1-2H3/b17-12+;;
InChIKeyHDFNBWUMYGLDRT-CWQUOYFRSA-N
MW336.56 g/mol
LogP6.90
Rot. Bonds10

About ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal

ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal (PubChem CID 145122900) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal.

Molecular Properties

Compound Nameethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal
PubChem CID145122900
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Nameethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal
SMILESC=C(CC)/C(=C\C(=C)C(C)CCC(C)CC)OC.C=CC=O.CC
InChIInChI=1S/C17H30O.C3H4O.C2H6/c1-8-13(3)10-11-15(5)16(6)12-17(18-7)14(4)9-2;1-2-3-4;1-2/h12-13,15H,4,6,8-11H2,1-3,5,7H3;2-3H,1H2;1-2H3/b17-12+;;
InChIKeyHDFNBWUMYGLDRT-CWQUOYFRSA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.90
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;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal?
The IUPAC name of ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal (CID 145122900) is ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal.
What is the SMILES notation for ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal?
The canonical SMILES for ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal is C=C(CC)/C(=C\C(=C)C(C)CCC(C)CC)OC.C=CC=O.CC.
What is the InChIKey of ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal?
The InChIKey is HDFNBWUMYGLDRT-CWQUOYFRSA-N. The full InChI is InChI=1S/C17H30O.C3H4O.C2H6/c1-8-13(3)10-11-15(5)16(6)12-17(18-7)14(4)9-2;1-2-3-4;1-2/h12-13,15H,4,6,8-11H2,1-3,5,7H3;2-3H,1H2;1-2H3/b17-12+;;.
What are the key properties of ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal?
ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal has a molecular weight of 336.56 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal is sourced from PubChem (CID 145122900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).