2-heptadecylcyclopenta-1,3-diene

C22H40 — CID 91156945

IUPAC2-heptadecylcyclopenta-1,3-diene
SMILESCCCCCCCCCCCCCCCCCC1=CCC=C1
InChIInChI=1S/C22H40/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-22/h17,20-21H,2-16,18-19H2,1H3
InChIKeyUMBQEHUJGBBMRN-UHFFFAOYSA-N
MW304.56 g/mol
LogP8.13
Rot. Bonds16

About 2-heptadecylcyclopenta-1,3-diene

2-heptadecylcyclopenta-1,3-diene (PubChem CID 91156945) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 2-heptadecylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-heptadecylcyclopenta-1,3-diene
PubChem CID91156945
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name2-heptadecylcyclopenta-1,3-diene
SMILESCCCCCCCCCCCCCCCCCC1=CCC=C1
InChIInChI=1S/C22H40/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-22/h17,20-21H,2-16,18-19H2,1H3
InChIKeyUMBQEHUJGBBMRN-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-propylcyclopenta-1,3-diene
CID 142052577
1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene
CID 173364149
8-cyclopenta-1,4-dien-1-yloctyl(trimethoxy)silane
CID 173001338
2-(2-methylheptyl)cyclopenta-1,3-diene
CID 175053083
8-cyclopenta-1,4-dien-1-yloctyl-methoxy-dimethylsilane
CID 87079683
2-(2-bromoethyl)cyclopenta-1,3-diene
CID 91385772
2-(2-propan-2-ylsulfanylethyl)cyclopenta-1,3-diene
CID 87976124
2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
2-[2-(2-cyclopenta-1,4-dien-1-ylethoxy)ethyl]cyclopenta-1,3-diene
CID 15841181
1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
3-cyclopenta-1,4-dien-1-ylpropanal
CID 12934697

Frequently Asked Questions

What is the IUPAC name of 2-heptadecylcyclopenta-1,3-diene?
The IUPAC name of 2-heptadecylcyclopenta-1,3-diene (CID 91156945) is 2-heptadecylcyclopenta-1,3-diene.
What is the SMILES notation for 2-heptadecylcyclopenta-1,3-diene?
The canonical SMILES for 2-heptadecylcyclopenta-1,3-diene is CCCCCCCCCCCCCCCCCC1=CCC=C1.
What is the InChIKey of 2-heptadecylcyclopenta-1,3-diene?
The InChIKey is UMBQEHUJGBBMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-22/h17,20-21H,2-16,18-19H2,1H3.
What are the key properties of 2-heptadecylcyclopenta-1,3-diene?
2-heptadecylcyclopenta-1,3-diene has a molecular weight of 304.56 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecylcyclopenta-1,3-diene is sourced from PubChem (CID 91156945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).