(Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate

C26H42O9 — CID 158612937

IUPAC(Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate
SMILESC=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOC(=O)CC/C=C\CC.CC/C=C\CCC(=O)O
InChIInChI=1S/C13H20O4.C7H12O2.C6H10O3/c1-4-5-6-7-8-12(14)16-9-10-17-13(15)11(2)3;1-2-3-4-5-6-7(8)9;1-5(2)6(8)9-4-3-7/h5-6H,2,4,7-10H2,1,3H3;3-4H,2,5-6H2,1H3,(H,8,9);7H,1,3-4H2,2H3/b6-5-;4-3-;
InChIKeyHXBBYCUCASHWSG-ZURCFGMXSA-N
MW498.61 g/mol
LogP4.31
Rot. Bonds15

About (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate

(Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate (PubChem CID 158612937) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate.

Molecular Properties

Compound Name(Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate
PubChem CID158612937
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name(Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate
SMILESC=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOC(=O)CC/C=C\CC.CC/C=C\CCC(=O)O
InChIInChI=1S/C13H20O4.C7H12O2.C6H10O3/c1-4-5-6-7-8-12(14)16-9-10-17-13(15)11(2)3;1-2-3-4-5-6-7(8)9;1-5(2)6(8)9-4-3-7/h5-6H,2,4,7-10H2,1,3H3;3-4H,2,5-6H2,1H3,(H,8,9);7H,1,3-4H2,2H3/b6-5-;4-3-;
InChIKeyHXBBYCUCASHWSG-ZURCFGMXSA-N
XLogP4.31
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
CID 171117684
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
hept-4-enoic acid;hydrochloride
CID 143782457
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
2-hydroxyethyl 2-methylprop-2-enoate;pentanedial
CID 56841985

Frequently Asked Questions

What is the IUPAC name of (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate?
The IUPAC name of (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate (CID 158612937) is (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate.
What is the SMILES notation for (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate?
The canonical SMILES for (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate is C=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOC(=O)CC/C=C\CC.CC/C=C\CCC(=O)O.
What is the InChIKey of (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate?
The InChIKey is HXBBYCUCASHWSG-ZURCFGMXSA-N. The full InChI is InChI=1S/C13H20O4.C7H12O2.C6H10O3/c1-4-5-6-7-8-12(14)16-9-10-17-13(15)11(2)3;1-2-3-4-5-6-7(8)9;1-5(2)6(8)9-4-3-7/h5-6H,2,4,7-10H2,1,3H3;3-4H,2,5-6H2,1H3,(H,8,9);7H,1,3-4H2,2H3/b6-5-;4-3-;.
What are the key properties of (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate?
(Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate has a molecular weight of 498.61 g/mol, XLogP of 4.31, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate is sourced from PubChem (CID 158612937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).