(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate

C16H22O2 — CID 59060410

IUPAC(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2C(C)C1C1C3CCC(C3)C21
InChIInChI=1S/C16H22O2/c1-3-13(17)18-12-7-11-8(2)14(12)16-10-5-4-9(6-10)15(11)16/h3,8-12,14-16H,1,4-7H2,2H3
InChIKeyZTZAEDPBRDYYKD-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.03
Rot. Bonds2

About (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate

(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate (PubChem CID 59060410) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate.

Molecular Properties

Compound Name(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
PubChem CID59060410
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2C(C)C1C1C3CCC(C3)C21
InChIInChI=1S/C16H22O2/c1-3-13(17)18-12-7-11-8(2)14(12)16-10-5-4-9(6-10)15(11)16/h3,8-12,14-16H,1,4-7H2,2H3
InChIKeyZTZAEDPBRDYYKD-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718
1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
CID 91159013
(3-formyloxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 89109150
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274
(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 20727695
[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate
CID 140713471
(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
CID 130312887
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
[6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 89234306
methanol;tricyclo[5.2.1.02,6]dec-3-ene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate
CID 157391279
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060

Frequently Asked Questions

What is the IUPAC name of (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate?
The IUPAC name of (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate (CID 59060410) is (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate.
What is the SMILES notation for (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate?
The canonical SMILES for (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate is C=CC(=O)OC1CC2C(C)C1C1C3CCC(C3)C21.
What is the InChIKey of (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate?
The InChIKey is ZTZAEDPBRDYYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-13(17)18-12-7-11-8(2)14(12)16-10-5-4-9(6-10)15(11)16/h3,8-12,14-16H,1,4-7H2,2H3.
What are the key properties of (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate?
(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate is sourced from PubChem (CID 59060410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).