(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal

C32H52O4 — CID 145122485

IUPAC(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C(C)OCC(C)C)CCOC)OC.C=C(C)C=O
InChIInChI=1S/C28H46O3.C4H6O/c1-20(2)19-31-27(9)23(5)13-12-21(3)24(6)18-28(16-17-29-10)26(8)22(4)14-15-25(7)30-11;1-4(2)3-5/h14-15,18,20-21,23,27H,4,6-8,12-13,16-17,19H2,1-3,5,9-11H3;3H,1H2,2H3/b15-14-,28-18-;
InChIKeyQWGYSNALTRDYKN-QPLYEXJDSA-N
MW500.76 g/mol
LogP8.21
Rot. Bonds18

About (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal

(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal (PubChem CID 145122485) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal.

Molecular Properties

Compound Name(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal
PubChem CID145122485
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C(C)OCC(C)C)CCOC)OC.C=C(C)C=O
InChIInChI=1S/C28H46O3.C4H6O/c1-20(2)19-31-27(9)23(5)13-12-21(3)24(6)18-28(16-17-29-10)26(8)22(4)14-15-25(7)30-11;1-4(2)3-5/h14-15,18,20-21,23,27H,4,6-8,12-13,16-17,19H2,1-3,5,9-11H3;3H,1H2,2H3/b15-14-,28-18-;
InChIKeyQWGYSNALTRDYKN-QPLYEXJDSA-N
XLogP8.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal?
The IUPAC name of (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal (CID 145122485) is (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal.
What is the SMILES notation for (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal?
The canonical SMILES for (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal is C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C(C)OCC(C)C)CCOC)OC.C=C(C)C=O.
What is the InChIKey of (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal?
The InChIKey is QWGYSNALTRDYKN-QPLYEXJDSA-N. The full InChI is InChI=1S/C28H46O3.C4H6O/c1-20(2)19-31-27(9)23(5)13-12-21(3)24(6)18-28(16-17-29-10)26(8)22(4)14-15-25(7)30-11;1-4(2)3-5/h14-15,18,20-21,23,27H,4,6-8,12-13,16-17,19H2,1-3,5,9-11H3;3H,1H2,2H3/b15-14-,28-18-;.
What are the key properties of (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal?
(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal has a molecular weight of 500.76 g/mol, XLogP of 8.21, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal is sourced from PubChem (CID 145122485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).