(Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal

C22H38O3 — CID 145122629

IUPAC(Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(OC)/C(=C\C(=C)C(C)CCC(C)C)CCCOC
InChIInChI=1S/C18H32O2.C4H6O/c1-14(2)10-11-15(3)16(4)13-18(17(5)20-7)9-8-12-19-6;1-4(2)3-5/h13-15H,4-5,8-12H2,1-3,6-7H3;3H,1H2,2H3/b18-13-;
InChIKeyHBDGSOMPYXAFSM-AAKIMCHBSA-N
MW350.54 g/mol
LogP5.89
Rot. Bonds12

About (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal

(Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal (PubChem CID 145122629) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal.

Molecular Properties

Compound Name(Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal
PubChem CID145122629
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(OC)/C(=C\C(=C)C(C)CCC(C)C)CCCOC
InChIInChI=1S/C18H32O2.C4H6O/c1-14(2)10-11-15(3)16(4)13-18(17(5)20-7)9-8-12-19-6;1-4(2)3-5/h13-15H,4-5,8-12H2,1-3,6-7H3;3H,1H2,2H3/b18-13-;
InChIKeyHBDGSOMPYXAFSM-AAKIMCHBSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;(E)-2-methylbut-2-enal
CID 145121885
acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene
CID 145122178
ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
CID 145122207
ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal
CID 145122327
(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
CID 145122428
(E)-4-(methoxymethyl)-7,10,11,14-tetramethyl-3,6-dimethylidenepentadec-4-ene;prop-2-enal
CID 145122491
ethane;(4Z,8Z)-8-ethyl-1-methoxy-4-(1-methoxyethenyl)-11,14,15,18-tetramethyl-6,7,10-trimethylidenenonadeca-4,8-diene;formaldehyde;prop-1-ene
CID 145122577
ethane;(4E,8Z)-4-methoxy-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
CID 145122595
(3Z,7Z,15Z)-2-methoxy-16-(2-methoxyethyl)-7,10,13,14,17-pentamethyl-5,6,9-trimethylidenenonadeca-1,3,7,15-tetraene;2-methylprop-2-enal
CID 145122815
ethane;(E)-4-methoxy-7,10-dimethyl-3,6-dimethylidenedodec-4-ene;prop-2-enal
CID 145122900
ethene;(4Z,8E)-8-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;prop-2-enal
CID 145122911
acetaldehyde;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene
CID 145122919

Frequently Asked Questions

What is the IUPAC name of (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal?
The IUPAC name of (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal (CID 145122629) is (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal.
What is the SMILES notation for (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal?
The canonical SMILES for (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal is C=C(C)C=O.C=C(OC)/C(=C\C(=C)C(C)CCC(C)C)CCCOC.
What is the InChIKey of (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal?
The InChIKey is HBDGSOMPYXAFSM-AAKIMCHBSA-N. The full InChI is InChI=1S/C18H32O2.C4H6O/c1-14(2)10-11-15(3)16(4)13-18(17(5)20-7)9-8-12-19-6;1-4(2)3-5/h13-15H,4-5,8-12H2,1-3,6-7H3;3H,1H2,2H3/b18-13-;.
What are the key properties of (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal?
(Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal has a molecular weight of 350.54 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal is sourced from PubChem (CID 145122629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).