(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C13H20O2 — CID 544160

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3
InChIKeyPSGCQDPCAWOCSH-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 544160) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID544160
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3
InChIKeyPSGCQDPCAWOCSH-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bornyl acetate, (-)-
CID 93009
Isobornyl Methacrylate
CID 904857
Isobornyl acetate
CID 637531
Acetic acid 1,7,7-trimethyl-bicyclo(2.2.1)hept-2-yl ester
CID 6448
Isobornyl acrylate
CID 639970
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
CID 6950273
(1S,2R,4S)-(-)-Bornyl acetate
CID 442460
(+)-Borneol acetate
CID 6950274
(1R,2S,4R)-(+)-Bornyl acetate
CID 443131
L-born-2-yl acetate
CID 131752808
Bornyl acetate
CID 12097317
rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl methacrylate
CID 172717

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 544160) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is PSGCQDPCAWOCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 544160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).