butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

C19H28O2 — CID 139807389

IUPACbutyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCCCCOC(=O)CCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H28O2/c1-2-3-8-21-17(20)7-6-12-9-15-11-16(12)19-14-5-4-13(10-14)18(15)19/h4-5,12-16,18-19H,2-3,6-11H2,1H3
InChIKeySRIMDYVKTLZATL-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.20
Rot. Bonds6

About butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (PubChem CID 139807389) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
PubChem CID139807389
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namebutyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCCCCOC(=O)CCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H28O2/c1-2-3-8-21-17(20)7-6-12-9-15-11-16(12)19-14-5-4-13(10-14)18(15)19/h4-5,12-16,18-19H,2-3,6-11H2,1H3
InChIKeySRIMDYVKTLZATL-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-decyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 160562835
9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139797174
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
dibutyl heptadecanedioate
CID 87117348
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 160579123
1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 23561067
2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
CID 71218355
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The IUPAC name of butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (CID 139807389) is butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.
What is the SMILES notation for butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The canonical SMILES for butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is CCCCOC(=O)CCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The InChIKey is SRIMDYVKTLZATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-2-3-8-21-17(20)7-6-12-9-15-11-16(12)19-14-5-4-13(10-14)18(15)19/h4-5,12-16,18-19H,2-3,6-11H2,1H3.
What are the key properties of butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate has a molecular weight of 288.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is sourced from PubChem (CID 139807389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).