[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate

C19H30O2 — CID 6437243

IUPAC[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate
SMILESCCCC(=O)OC/C(C)=C/CCC1(C)C2CC3C(C2)C31C
InChIInChI=1S/C19H30O2/c1-5-7-17(20)21-12-13(2)8-6-9-18(3)14-10-15-16(11-14)19(15,18)4/h8,14-16H,5-7,9-12H2,1-4H3/b13-8+
InChIKeyQDSFSPZPVZEBGR-MDWZMJQESA-N
MW290.45 g/mol
LogP4.74
Rot. Bonds7

About [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate

[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate (PubChem CID 6437243) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate.

Molecular Properties

Compound Name[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate
PubChem CID6437243
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate
SMILESCCCC(=O)OC/C(C)=C/CCC1(C)C2CC3C(C2)C31C
InChIInChI=1S/C19H30O2/c1-5-7-17(20)21-12-13(2)8-6-9-18(3)14-10-15-16(11-14)19(15,18)4/h8,14-16H,5-7,9-12H2,1-4H3/b13-8+
InChIKeyQDSFSPZPVZEBGR-MDWZMJQESA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-[(3S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol
CID 175773701
(6R,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
CID 56928116
[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] N-(4-phenyldiazenylphenyl)carbamate
CID 5462751
3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal
CID 23228573
[(E)-2-methylhept-2-enyl] 4-oxopentanoate
CID 58988327
5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-en-1-ol;(Z)-2-methyl-5-[(1S,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
CID 159532023
(Z)-5-[(1S,3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol;(1S,2R,4R)-2-methyl-2-[(Z)-4-methylhex-3-enyl]-3-methylidenebicyclo[2.2.1]heptane
CID 160916467
[(E)-2-methyl-6-phenylhept-2-enyl] butanoate
CID 91750045
1,7-dimethyl-7-(4-methylpent-4-enyl)tricyclo[2.2.1.02,6]heptane
CID 57227275
[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
CID 162848557
2-methylnon-2-enyl propanoate
CID 5066536
(2R,6S,7R)-1,7-dimethyl-7-(2-methylprop-1-enoxymethyl)tricyclo[2.2.1.02,6]heptane
CID 98125613

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate?
The IUPAC name of [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate (CID 6437243) is [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate.
What is the SMILES notation for [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate?
The canonical SMILES for [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate is CCCC(=O)OC/C(C)=C/CCC1(C)C2CC3C(C2)C31C.
What is the InChIKey of [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate?
The InChIKey is QDSFSPZPVZEBGR-MDWZMJQESA-N. The full InChI is InChI=1S/C19H30O2/c1-5-7-17(20)21-12-13(2)8-6-9-18(3)14-10-15-16(11-14)19(15,18)4/h8,14-16H,5-7,9-12H2,1-4H3/b13-8+.
What are the key properties of [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate?
[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate has a molecular weight of 290.45 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate is sourced from PubChem (CID 6437243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).