10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C17H22O3 — CID 143707574

IUPAC10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESC=CC(=O)C1(C)CC2CC1C1C3CC(CC3C(=O)O)C21
InChIInChI=1S/C17H22O3/c1-3-13(18)17(2)7-9-6-12(17)15-10-4-8(14(9)15)5-11(10)16(19)20/h3,8-12,14-15H,1,4-7H2,2H3,(H,19,20)
InChIKeyANDSGDCVSFUOHD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.76
Rot. Bonds3

About 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 143707574) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Name10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID143707574
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESC=CC(=O)C1(C)CC2CC1C1C3CC(CC3C(=O)O)C21
InChIInChI=1S/C17H22O3/c1-3-13(18)17(2)7-9-6-12(17)15-10-4-8(14(9)15)5-11(10)16(19)20/h3,8-12,14-15H,1,4-7H2,2H3,(H,19,20)
InChIKeyANDSGDCVSFUOHD-UHFFFAOYSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 20661446
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686337
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxamide
CID 71205240
1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
CID 91159013
(2S,3R,5R)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid;(2S,3R,5S)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 157305496
5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 69029104
2-amino-4,4-dimethylbicyclo[4.2.0]octane-7-carboxylic acid
CID 105450840
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 144931340
(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718

Frequently Asked Questions

What is the IUPAC name of 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 143707574) is 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is C=CC(=O)C1(C)CC2CC1C1C3CC(CC3C(=O)O)C21.
What is the InChIKey of 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is ANDSGDCVSFUOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-13(18)17(2)7-9-6-12(17)15-10-4-8(14(9)15)5-11(10)16(19)20/h3,8-12,14-15H,1,4-7H2,2H3,(H,19,20).
What are the key properties of 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 143707574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).