[3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate

C30H50O6 — CID 23571705

IUPAC[3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)CCCCCC(CCCCCC(=C)C)(COCOC(=C)C)COC(=O)CCOC(=O)C(=C)C
InChIInChI=1S/C30H50O6/c1-24(2)15-11-9-13-18-30(21-33-23-36-27(7)8,19-14-10-12-16-25(3)4)22-35-28(31)17-20-34-29(32)26(5)6/h1,3,5,7,9-23H2,2,4,6,8H3
InChIKeyXFARNVRIEAUESC-UHFFFAOYSA-N
MW506.72 g/mol
LogP7.60
Rot. Bonds23

About [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 23571705) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID23571705
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name[3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)CCCCCC(CCCCCC(=C)C)(COCOC(=C)C)COC(=O)CCOC(=O)C(=C)C
InChIInChI=1S/C30H50O6/c1-24(2)15-11-9-13-18-30(21-33-23-36-27(7)8,19-14-10-12-16-25(3)4)22-35-28(31)17-20-34-29(32)26(5)6/h1,3,5,7,9-23H2,2,4,6,8H3
InChIKeyXFARNVRIEAUESC-UHFFFAOYSA-N
XLogP7.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-Methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate
CID 19960682
[1-(1-Butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
CID 19960691
[1-(1-Ethoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
CID 19960697
[3-[8-Methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate
CID 23571672
[5-Butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate
CID 157122122
[4,4,6-Trimethyl-1-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
CID 173023745

Frequently Asked Questions

What is the IUPAC name of [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 23571705) is [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)CCCCCC(CCCCCC(=C)C)(COCOC(=C)C)COC(=O)CCOC(=O)C(=C)C.
What is the InChIKey of [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is XFARNVRIEAUESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6/c1-24(2)15-11-9-13-18-30(21-33-23-36-27(7)8,19-14-10-12-16-25(3)4)22-35-28(31)17-20-34-29(32)26(5)6/h1,3,5,7,9-23H2,2,4,6,8H3.
What are the key properties of [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 506.72 g/mol, XLogP of 7.60, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23571705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).