7-cyclopropylheptyl (Z)-dodec-7-enoate

C22H40O2 — CID 70636355

IUPAC7-cyclopropylheptyl (Z)-dodec-7-enoate
SMILESCCCC/C=C\CCCCCC(=O)OCCCCCCCC1CC1
InChIInChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-11-14-17-22(23)24-20-15-12-9-10-13-16-21-18-19-21/h5-6,21H,2-4,7-20H2,1H3/b6-5-
InChIKeyKGTGGQKHAPVYHQ-WAYWQWQTSA-N
MW336.56 g/mol
LogP6.98
Rot. Bonds17

About 7-cyclopropylheptyl (Z)-dodec-7-enoate

7-cyclopropylheptyl (Z)-dodec-7-enoate (PubChem CID 70636355) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 7-cyclopropylheptyl (Z)-dodec-7-enoate.

Molecular Properties

Compound Name7-cyclopropylheptyl (Z)-dodec-7-enoate
PubChem CID70636355
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name7-cyclopropylheptyl (Z)-dodec-7-enoate
SMILESCCCC/C=C\CCCCCC(=O)OCCCCCCCC1CC1
InChIInChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-11-14-17-22(23)24-20-15-12-9-10-13-16-21-18-19-21/h5-6,21H,2-4,7-20H2,1H3/b6-5-
InChIKeyKGTGGQKHAPVYHQ-WAYWQWQTSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
13-cyclopropyltridecyl pentanoate
CID 54121613
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropylheptyl (Z)-dodec-7-enoate?
The IUPAC name of 7-cyclopropylheptyl (Z)-dodec-7-enoate (CID 70636355) is 7-cyclopropylheptyl (Z)-dodec-7-enoate.
What is the SMILES notation for 7-cyclopropylheptyl (Z)-dodec-7-enoate?
The canonical SMILES for 7-cyclopropylheptyl (Z)-dodec-7-enoate is CCCC/C=C\CCCCCC(=O)OCCCCCCCC1CC1.
What is the InChIKey of 7-cyclopropylheptyl (Z)-dodec-7-enoate?
The InChIKey is KGTGGQKHAPVYHQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-11-14-17-22(23)24-20-15-12-9-10-13-16-21-18-19-21/h5-6,21H,2-4,7-20H2,1H3/b6-5-.
What are the key properties of 7-cyclopropylheptyl (Z)-dodec-7-enoate?
7-cyclopropylheptyl (Z)-dodec-7-enoate has a molecular weight of 336.56 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropylheptyl (Z)-dodec-7-enoate is sourced from PubChem (CID 70636355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).