[(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate

C20H32O5 — CID 162428628

IUPAC[(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate
SMILESC=C/C=C(OCCC(CC)(CO)CO)\C(=C/C)CCOC(=O)C(=C)C
InChIInChI=1S/C20H32O5/c1-6-9-18(24-13-11-20(8-3,14-21)15-22)17(7-2)10-12-25-19(23)16(4)5/h6-7,9,21-22H,1,4,8,10-15H2,2-3,5H3/b17-7-,18-9+
InChIKeyZPRMBXFEZKBTKM-IHNUGBPVSA-N
MW352.47 g/mol
LogP3.30
Rot. Bonds13

About [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate

[(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate (PubChem CID 162428628) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate
PubChem CID162428628
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate
SMILESC=C/C=C(OCCC(CC)(CO)CO)\C(=C/C)CCOC(=O)C(=C)C
InChIInChI=1S/C20H32O5/c1-6-9-18(24-13-11-20(8-3,14-21)15-22)17(7-2)10-12-25-19(23)16(4)5/h6-7,9,21-22H,1,4,8,10-15H2,2-3,5H3/b17-7-,18-9+
InChIKeyZPRMBXFEZKBTKM-IHNUGBPVSA-N
XLogP3.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 155101057
2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate
CID 157244927
3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
CID 88573524
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
CID 162192906
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
[3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide
CID 173326419
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate
CID 87586892

Frequently Asked Questions

What is the IUPAC name of [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate?
The IUPAC name of [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate (CID 162428628) is [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate?
The canonical SMILES for [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate is C=C/C=C(OCCC(CC)(CO)CO)\C(=C/C)CCOC(=O)C(=C)C.
What is the InChIKey of [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate?
The InChIKey is ZPRMBXFEZKBTKM-IHNUGBPVSA-N. The full InChI is InChI=1S/C20H32O5/c1-6-9-18(24-13-11-20(8-3,14-21)15-22)17(7-2)10-12-25-19(23)16(4)5/h6-7,9,21-22H,1,4,8,10-15H2,2-3,5H3/b17-7-,18-9+.
What are the key properties of [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate?
[(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate has a molecular weight of 352.47 g/mol, XLogP of 3.30, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,4E)-4-[3,3-bis(hydroxymethyl)pentoxy]-3-ethylidenehepta-4,6-dienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 162428628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).