5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene

C23H34O7 — CID 87461835

IUPAC5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1CC=C(C)CC1.C=CC(=O)OC.CCCOC(=O)C(C=CC(=O)O)=CO
InChIInChI=1S/C10H16.C9H12O5.C4H6O2/c1-8(2)10-6-4-9(3)5-7-10;1-2-5-14-9(13)7(6-10)3-4-8(11)12;1-3-4(5)6-2/h4,10H,1,5-7H2,2-3H3;3-4,6,10H,2,5H2,1H3,(H,11,12);3H,1H2,2H3
InChIKeyUDLAJZLEPLNYGE-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.68
Rot. Bonds7

About 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene

5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 87461835) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID87461835
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1CC=C(C)CC1.C=CC(=O)OC.CCCOC(=O)C(C=CC(=O)O)=CO
InChIInChI=1S/C10H16.C9H12O5.C4H6O2/c1-8(2)10-6-4-9(3)5-7-10;1-2-5-14-9(13)7(6-10)3-4-8(11)12;1-3-4(5)6-2/h4,10H,1,5-7H2,2-3H3;3-4,6,10H,2,5H2,1H3,(H,11,12);3H,1H2,2H3
InChIKeyUDLAJZLEPLNYGE-UHFFFAOYSA-N
XLogP4.68
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate
CID 87461005
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268
ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 67811623
butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid
CID 88675628
(Z)-but-2-enedioic acid;bis(methyl prop-2-enoate)
CID 174373219
ethyl N-[(4R)-4-prop-1-en-2-ylcyclohexene-1-carbonyl]carbamate
CID 91137121
[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate
CID 10035971
(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate
CID 174885939
prop-2-enyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
CID 58895172
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
(1E,5E,8R,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
CID 14192378
carbamic acid;propyl prop-2-enoate
CID 87571569

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene (CID 87461835) is 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)C1CC=C(C)CC1.C=CC(=O)OC.CCCOC(=O)C(C=CC(=O)O)=CO.
What is the InChIKey of 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is UDLAJZLEPLNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C9H12O5.C4H6O2/c1-8(2)10-6-4-9(3)5-7-10;1-2-5-14-9(13)7(6-10)3-4-8(11)12;1-3-4(5)6-2/h4,10H,1,5-7H2,2-3H3;3-4,6,10H,2,5H2,1H3,(H,11,12);3H,1H2,2H3.
What are the key properties of 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene?
5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 422.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate;1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 87461835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).