[4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate

C25H36O7 — CID 163697171

IUPAC[4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate
SMILESC=CC(=O)OCCOCCCCCC(=O)OC1=CC=C(OC2OCCC/C2=C/C)C(C)C1
InChIInChI=1S/C25H36O7/c1-4-20-10-9-15-30-25(20)32-22-13-12-21(18-19(22)3)31-24(27)11-7-6-8-14-28-16-17-29-23(26)5-2/h4-5,12-13,19,25H,2,6-11,14-18H2,1,3H3/b20-4-
InChIKeyJXXBNQKBLSAHNT-YQLNASGTSA-N
MW448.56 g/mol
LogP4.74
Rot. Bonds13

About [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate

[4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate (PubChem CID 163697171) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate.

Molecular Properties

Compound Name[4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate
PubChem CID163697171
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate
SMILESC=CC(=O)OCCOCCCCCC(=O)OC1=CC=C(OC2OCCC/C2=C/C)C(C)C1
InChIInChI=1S/C25H36O7/c1-4-20-10-9-15-30-25(20)32-22-13-12-21(18-19(22)3)31-24(27)11-7-6-8-14-28-16-17-29-23(26)5-2/h4-5,12-13,19,25H,2,6-11,14-18H2,1,3H3/b20-4-
InChIKeyJXXBNQKBLSAHNT-YQLNASGTSA-N
XLogP4.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

methyl (4S,5E,6S)-5-ethylidene-4-(2-oxo-2-propoxyethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 145953812
methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 14335207
[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-2-(fluoromethyl)oxan-3-yl] acetate
CID 137637116
methyl (4S,5E,6S)-5-ethylidene-4-[2-(3-methylbut-3-enoxy)-2-oxoethyl]-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 145953912
methyl (4S,5E,6S)-5-ethylidene-4-[2-(3-methylbutoxy)-2-oxoethyl]-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 145954226
methyl (4S,5E,6S)-4-(2-ethoxy-2-oxoethyl)-5-ethylidene-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 145955115
methyl (4S,5E,6S)-4-(2-butoxy-2-oxoethyl)-5-ethylidene-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 145956507
methyl (4S,5E,6S)-5-ethylidene-4-(2-oxo-2-prop-2-enoxyethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 145957903
(5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one
CID 114428
ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 134918700
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate
CID 21119236
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate
CID 21119235

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate?
The IUPAC name of [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate (CID 163697171) is [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate.
What is the SMILES notation for [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate?
The canonical SMILES for [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate is C=CC(=O)OCCOCCCCCC(=O)OC1=CC=C(OC2OCCC/C2=C/C)C(C)C1.
What is the InChIKey of [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate?
The InChIKey is JXXBNQKBLSAHNT-YQLNASGTSA-N. The full InChI is InChI=1S/C25H36O7/c1-4-20-10-9-15-30-25(20)32-22-13-12-21(18-19(22)3)31-24(27)11-7-6-8-14-28-16-17-29-23(26)5-2/h4-5,12-13,19,25H,2,6-11,14-18H2,1,3H3/b20-4-.
What are the key properties of [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate?
[4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate has a molecular weight of 448.56 g/mol, XLogP of 4.74, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate is sourced from PubChem (CID 163697171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).