6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate

C23H34O7 — CID 87461005

IUPAC6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate
SMILESC=C1CCC2CC1C2(C)C.C=CC(=O)OC.CCCOC(=O)C(C=CC(=O)O)=CO
InChIInChI=1S/C10H16.C9H12O5.C4H6O2/c1-7-4-5-8-6-9(7)10(8,2)3;1-2-5-14-9(13)7(6-10)3-4-8(11)12;1-3-4(5)6-2/h8-9H,1,4-6H2,2-3H3;3-4,6,10H,2,5H2,1H3,(H,11,12);3H,1H2,2H3
InChIKeyMEIGBOHMOYXEHA-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.37
Rot. Bonds6

About 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate (PubChem CID 87461005) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate.

Molecular Properties

Compound Name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate
PubChem CID87461005
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate
SMILESC=C1CCC2CC1C2(C)C.C=CC(=O)OC.CCCOC(=O)C(C=CC(=O)O)=CO
InChIInChI=1S/C10H16.C9H12O5.C4H6O2/c1-7-4-5-8-6-9(7)10(8,2)3;1-2-5-14-9(13)7(6-10)3-4-8(11)12;1-3-4(5)6-2/h8-9H,1,4-6H2,2-3H3;3-4,6,10H,2,5H2,1H3,(H,11,12);3H,1H2,2H3
InChIKeyMEIGBOHMOYXEHA-UHFFFAOYSA-N
XLogP4.37
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate?
The IUPAC name of 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate (CID 87461005) is 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate.
What is the SMILES notation for 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate?
The canonical SMILES for 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate is C=C1CCC2CC1C2(C)C.C=CC(=O)OC.CCCOC(=O)C(C=CC(=O)O)=CO.
What is the InChIKey of 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate?
The InChIKey is MEIGBOHMOYXEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C9H12O5.C4H6O2/c1-7-4-5-8-6-9(7)10(8,2)3;1-2-5-14-9(13)7(6-10)3-4-8(11)12;1-3-4(5)6-2/h8-9H,1,4-6H2,2-3H3;3-4,6,10H,2,5H2,1H3,(H,11,12);3H,1H2,2H3.
What are the key properties of 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate?
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate has a molecular weight of 422.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate is sourced from PubChem (CID 87461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).