(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate

C16H22O3 — CID 20727718

IUPAC(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1C1C3CC(OC)C(C3)C21
InChIInChI=1S/C16H22O3/c1-3-14(17)19-13-7-9-5-11(13)16-8-4-10(15(9)16)12(6-8)18-2/h3,8-13,15-16H,1,4-7H2,2H3
InChIKeyXSJDWZLHAPBAGW-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.41
Rot. Bonds3

About (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate

(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate (PubChem CID 20727718) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate.

Molecular Properties

Compound Name(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
PubChem CID20727718
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1C1C3CC(OC)C(C3)C21
InChIInChI=1S/C16H22O3/c1-3-14(17)19-13-7-9-5-11(13)16-8-4-10(15(9)16)12(6-8)18-2/h3,8-13,15-16H,1,4-7H2,2H3
InChIKeyXSJDWZLHAPBAGW-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
CID 58667668
(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 59060410
[6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 89234306
(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 20727695
[(4Z,8Z)-12-methoxycyclododeca-4,8-dien-1-yl] prop-2-enoate
CID 70451951
[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate
CID 140713471
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
(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate
CID 58165611
1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
CID 91159013
9-oxatetracyclo[5.3.1.02,6.08,10]undecan-3-yl prop-2-enoate
CID 59642033

Frequently Asked Questions

What is the IUPAC name of (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate?
The IUPAC name of (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate (CID 20727718) is (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate.
What is the SMILES notation for (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate?
The canonical SMILES for (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate is C=CC(=O)OC1CC2CC1C1C3CC(OC)C(C3)C21.
What is the InChIKey of (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate?
The InChIKey is XSJDWZLHAPBAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-14(17)19-13-7-9-5-11(13)16-8-4-10(15(9)16)12(6-8)18-2/h3,8-13,15-16H,1,4-7H2,2H3.
What are the key properties of (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate?
(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate is sourced from PubChem (CID 20727718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).