4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate

C17H28O2 — CID 175415960

IUPAC4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C17H28O2/c1-5-15(18)19-11-7-6-8-14-12-13-9-10-17(14,4)16(13,2)3/h5,13-14H,1,6-12H2,2-4H3/t13-,14?,17-/m1/s1
InChIKeyNNGSQEVMLQFMSK-SNVMCYLTSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds6

About 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate

4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate (PubChem CID 175415960) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
PubChem CID175415960
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C17H28O2/c1-5-15(18)19-11-7-6-8-14-12-13-9-10-17(14,4)16(13,2)3/h5,13-14H,1,6-12H2,2-4H3/t13-,14?,17-/m1/s1
InChIKeyNNGSQEVMLQFMSK-SNVMCYLTSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 66606567
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate
CID 101341870
methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174921390
3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 89276186
2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98874526
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide
CID 70448330
[(1R,3S)-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761540
[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761539
oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 68541728

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate?
The IUPAC name of 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate (CID 175415960) is 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate.
What is the SMILES notation for 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate?
The canonical SMILES for 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate is C=CC(=O)OCCCCC1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate?
The InChIKey is NNGSQEVMLQFMSK-SNVMCYLTSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-15(18)19-11-7-6-8-14-12-13-9-10-17(14,4)16(13,2)3/h5,13-14H,1,6-12H2,2-4H3/t13-,14?,17-/m1/s1.
What are the key properties of 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate?
4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate is sourced from PubChem (CID 175415960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).