(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid

C15H18O4 — CID 68953086

IUPAC(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid
SMILESC=CCOC(=O)C1C2C=CC(C/C=C\C2)C1C(=O)O
InChIInChI=1S/C15H18O4/c1-2-9-19-15(18)13-11-6-4-3-5-10(7-8-11)12(13)14(16)17/h2-4,7-8,10-13H,1,5-6,9H2,(H,16,17)/b4-3-
InChIKeySPIXIHKRESFLSS-ARJAWSKDSA-N
MW262.31 g/mol
LogP2.18
Rot. Bonds4

About (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid

(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid (PubChem CID 68953086) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid.

Molecular Properties

Compound Name(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid
PubChem CID68953086
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid
SMILESC=CCOC(=O)C1C2C=CC(C/C=C\C2)C1C(=O)O
InChIInChI=1S/C15H18O4/c1-2-9-19-15(18)13-11-6-4-3-5-10(7-8-11)12(13)14(16)17/h2-4,7-8,10-13H,1,5-6,9H2,(H,16,17)/b4-3-
InChIKeySPIXIHKRESFLSS-ARJAWSKDSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69022996
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660781
8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid
CID 68954552
prop-2-enyl 2,3-dihydrothiophene-2-carboxylate
CID 67174971
3-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952306
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
prop-2-enyl cyclododecanecarboxylate
CID 139624721

Frequently Asked Questions

What is the IUPAC name of (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid?
The IUPAC name of (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid (CID 68953086) is (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid.
What is the SMILES notation for (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid?
The canonical SMILES for (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid is C=CCOC(=O)C1C2C=CC(C/C=C\C2)C1C(=O)O.
What is the InChIKey of (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid?
The InChIKey is SPIXIHKRESFLSS-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-9-19-15(18)13-11-6-4-3-5-10(7-8-11)12(13)14(16)17/h2-4,7-8,10-13H,1,5-6,9H2,(H,16,17)/b4-3-.
What are the key properties of (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid?
(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid is sourced from PubChem (CID 68953086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).