(4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene

C31H52O2 — CID 145122437

IUPAC(4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(CC)=C(/COC)C(=C)CC.C=C(C)C.C=O
InChIInChI=1S/C26H42O.C4H8.CH2O/c1-11-19(4)14-15-21(6)22(7)16-17-23(8)24(9)25(13-3)26(18-27-10)20(5)12-2;1-4(2)3;1-2/h16-17,19,21H,5,7-9,11-15,18H2,1-4,6,10H3;1H2,2-3H3;1H2/b17-16-,26-25-;;
InChIKeyRYMLACCVEJGHLK-YVJGOKMHSA-N
MW456.76 g/mol
LogP9.39
Rot. Bonds14

About (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene

(4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene (PubChem CID 145122437) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene.

Molecular Properties

Compound Name(4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene
PubChem CID145122437
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(CC)=C(/COC)C(=C)CC.C=C(C)C.C=O
InChIInChI=1S/C26H42O.C4H8.CH2O/c1-11-19(4)14-15-21(6)22(7)16-17-23(8)24(9)25(13-3)26(18-27-10)20(5)12-2;1-4(2)3;1-2/h16-17,19,21H,5,7-9,11-15,18H2,1-4,6,10H3;1H2,2-3H3;1H2/b17-16-,26-25-;;
InChIKeyRYMLACCVEJGHLK-YVJGOKMHSA-N
XLogP9.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene?
The IUPAC name of (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene (CID 145122437) is (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene.
What is the SMILES notation for (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene?
The canonical SMILES for (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene is C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(CC)=C(/COC)C(=C)CC.C=C(C)C.C=O.
What is the InChIKey of (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene?
The InChIKey is RYMLACCVEJGHLK-YVJGOKMHSA-N. The full InChI is InChI=1S/C26H42O.C4H8.CH2O/c1-11-19(4)14-15-21(6)22(7)16-17-23(8)24(9)25(13-3)26(18-27-10)20(5)12-2;1-4(2)3;1-2/h16-17,19,21H,5,7-9,11-15,18H2,1-4,6,10H3;1H2,2-3H3;1H2/b17-16-,26-25-;;.
What are the key properties of (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene?
(4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene has a molecular weight of 456.76 g/mol, XLogP of 9.39, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z)-5-ethyl-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;formaldehyde;2-methylprop-1-ene is sourced from PubChem (CID 145122437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).