bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate

C27H44O6 — CID 101035077

IUPACbis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate
SMILESC=CCOCC1CCC(COC(=O)CCCC(=O)OCC2CCC(COCC=C)CC2)CC1
InChIInChI=1S/C27H44O6/c1-3-16-30-18-22-8-12-24(13-9-22)20-32-26(28)6-5-7-27(29)33-21-25-14-10-23(11-15-25)19-31-17-4-2/h3-4,22-25H,1-2,5-21H2
InChIKeyMMSWGGFIRXWIPR-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.26
Rot. Bonds16

About bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate

bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate (PubChem CID 101035077) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate.

Molecular Properties

Compound Namebis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate
PubChem CID101035077
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Namebis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate
SMILESC=CCOCC1CCC(COC(=O)CCCC(=O)OCC2CCC(COCC=C)CC2)CC1
InChIInChI=1S/C27H44O6/c1-3-16-30-18-22-8-12-24(13-9-22)20-32-26(28)6-5-7-27(29)33-21-25-14-10-23(11-15-25)19-31-17-4-2/h3-4,22-25H,1-2,5-21H2
InChIKeyMMSWGGFIRXWIPR-UHFFFAOYSA-N
XLogP5.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cyclopropylmethyl 3-sulfanylpropanoate
CID 107018207
cyclohexylmethyl but-3-enoate
CID 142409081
4-(prop-2-enoxymethyl)cyclohexan-1-one
CID 58548771
oxan-3-ylmethyl dec-9-enoate
CID 166684092
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
cyclopropylmethyl 3-oxopropanoate
CID 174157836
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
methyl 4-(cyclopropylmethoxy)butanoate
CID 43378160
1-(prop-2-enoxymethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane
CID 19899776
1-ethyl-4-[2-[4-(prop-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane
CID 19899765

Frequently Asked Questions

What is the IUPAC name of bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate?
The IUPAC name of bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate (CID 101035077) is bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate.
What is the SMILES notation for bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate?
The canonical SMILES for bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate is C=CCOCC1CCC(COC(=O)CCCC(=O)OCC2CCC(COCC=C)CC2)CC1.
What is the InChIKey of bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate?
The InChIKey is MMSWGGFIRXWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-3-16-30-18-22-8-12-24(13-9-22)20-32-26(28)6-5-7-27(29)33-21-25-14-10-23(11-15-25)19-31-17-4-2/h3-4,22-25H,1-2,5-21H2.
What are the key properties of bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate?
bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate has a molecular weight of 464.64 g/mol, XLogP of 5.26, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate is sourced from PubChem (CID 101035077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).