[2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate

C35H54O4 — CID 138529157

IUPAC[2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate
SMILESC=C(/C=C\c1cccc(CCCC2CCC(CCCCC(COC)COC(=O)C(=C)C)OC2)c1)CCCCC
InChIInChI=1S/C35H54O4/c1-6-7-8-13-29(4)20-21-31-17-11-15-30(24-31)16-12-18-32-22-23-34(38-26-32)19-10-9-14-33(25-37-5)27-39-35(36)28(2)3/h11,15,17,20-21,24,32-34H,2,4,6-10,12-14,16,18-19,22-23,25-27H2,1,3,5H3/b21-20-
InChIKeyDTWPPQHAZGRNOW-MRCUWXFGSA-N
MW538.81 g/mol
LogP8.90
Rot. Bonds20

About [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate

[2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate (PubChem CID 138529157) has the molecular formula C35H54O4 and a molecular weight of 538.81 g/mol. Its IUPAC name is [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate
PubChem CID138529157
Molecular FormulaC35H54O4
Molecular Weight538.81 g/mol
Exact Mass538.40
IUPAC Name[2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate
SMILESC=C(/C=C\c1cccc(CCCC2CCC(CCCCC(COC)COC(=O)C(=C)C)OC2)c1)CCCCC
InChIInChI=1S/C35H54O4/c1-6-7-8-13-29(4)20-21-31-17-11-15-30(24-31)16-12-18-32-22-23-34(38-26-32)19-10-9-14-33(25-37-5)27-39-35(36)28(2)3/h11,15,17,20-21,24,32-34H,2,4,6-10,12-14,16,18-19,22-23,25-27H2,1,3,5H3/b21-20-
InChIKeyDTWPPQHAZGRNOW-MRCUWXFGSA-N
XLogP8.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

[2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]-6-[6-[2-(6-pentylnaphthalen-2-yl)ethyl]oxan-3-yl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645885
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246571
[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
[4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate
CID 134244657
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
CID 134246772
[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245269
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate
CID 149296614
[2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol
CID 145412018
[2-(2-methylprop-2-enoyloxymethyl)-6-[4-[2-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)ethyl]phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245268
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate (CID 138529157) is [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate is C=C(/C=C\c1cccc(CCCC2CCC(CCCCC(COC)COC(=O)C(=C)C)OC2)c1)CCCCC.
What is the InChIKey of [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate?
The InChIKey is DTWPPQHAZGRNOW-MRCUWXFGSA-N. The full InChI is InChI=1S/C35H54O4/c1-6-7-8-13-29(4)20-21-31-17-11-15-30(24-31)16-12-18-32-22-23-34(38-26-32)19-10-9-14-33(25-37-5)27-39-35(36)28(2)3/h11,15,17,20-21,24,32-34H,2,4,6-10,12-14,16,18-19,22-23,25-27H2,1,3,5H3/b21-20-.
What are the key properties of [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate?
[2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate has a molecular weight of 538.81 g/mol, XLogP of 8.90, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138529157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).