7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate

C22H38O2 — CID 21445853

IUPAC7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate
SMILESCCCCCCC/C=C/C=C/C(=O)OCCCCCCCC1CC1
InChIInChI=1S/C22H38O2/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/h8,11,14,17,21H,2-7,9-10,12-13,15-16,18-20H2,1H3/b11-8+,17-14+
InChIKeyCJFPELMNQKWZAI-LDRANXPESA-N
MW334.54 g/mol
LogP6.75
Rot. Bonds16

About 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate

7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate (PubChem CID 21445853) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate.

Molecular Properties

Compound Name7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate
PubChem CID21445853
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate
SMILESCCCCCCC/C=C/C=C/C(=O)OCCCCCCCC1CC1
InChIInChI=1S/C22H38O2/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/h8,11,14,17,21H,2-7,9-10,12-13,15-16,18-20H2,1H3/b11-8+,17-14+
InChIKeyCJFPELMNQKWZAI-LDRANXPESA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.75
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
propyl octadeca-2,4-dienoate
CID 87964592
propyl dodeca-2,4-dienoate
CID 91204454
diundecyl (2E,4E)-hexa-2,4-dienedioate
CID 87457796
(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
CID 19755631
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
tetratriacontyl icos-2-enoate
CID 175935411
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate?
The IUPAC name of 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate (CID 21445853) is 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate.
What is the SMILES notation for 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate?
The canonical SMILES for 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate is CCCCCCC/C=C/C=C/C(=O)OCCCCCCCC1CC1.
What is the InChIKey of 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate?
The InChIKey is CJFPELMNQKWZAI-LDRANXPESA-N. The full InChI is InChI=1S/C22H38O2/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/h8,11,14,17,21H,2-7,9-10,12-13,15-16,18-20H2,1H3/b11-8+,17-14+.
What are the key properties of 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate?
7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate has a molecular weight of 334.54 g/mol, XLogP of 6.75, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate is sourced from PubChem (CID 21445853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).