1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene

C22H38 — CID 158147204

IUPAC1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene
SMILESCC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)C(C(C)C)C=C1
InChIInChI=1S/C22H38/c1-13(2)18-11-12-19(14(3)4)21(16(7)8)22(17(9)10)20(18)15(5)6/h11-18H,1-10H3
InChIKeyMKVBQDBGHBCFOP-UHFFFAOYSA-N
MW302.55 g/mol
LogP7.05
Rot. Bonds5

About 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene

1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene (PubChem CID 158147204) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene
PubChem CID158147204
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene
SMILESCC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)C(C(C)C)C=C1
InChIInChI=1S/C22H38/c1-13(2)18-11-12-19(14(3)4)21(16(7)8)22(17(9)10)20(18)15(5)6/h11-18H,1-10H3
InChIKeyMKVBQDBGHBCFOP-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-methylidene-1,6-di(propan-2-yl)cyclohexa-1,4-diene
CID 59811849
CID 172771963
CID 172771963
1,2,5-tri(butan-2-yl)cyclopenta-1,3-diene
CID 176816287
7-chloro-1-propan-2-yl-1H-indene
CID 165097985
chloro-dimethyl-[2,3,4,5-tetra(propan-2-yl)cyclopenta-2,4-dien-1-yl]silane
CID 91246606
5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
CID 171553827
N,5,6-trimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 174365999
7-propan-2-yl-1,7-dihydrocyclopenta[b]pyridin-2-one
CID 161133588
3-propan-2-yl-2,3-dihydrofuran
CID 89019603
2-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 146177940
2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene
CID 123785324
5-propan-2-yl-2-(trideuteriomethyl)cyclohexa-1,3-diene
CID 169445508

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene (CID 158147204) is 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene is CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)C(C(C)C)C=C1.
What is the InChIKey of 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene?
The InChIKey is MKVBQDBGHBCFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-13(2)18-11-12-19(14(3)4)21(16(7)8)22(17(9)10)20(18)15(5)6/h11-18H,1-10H3.
What are the key properties of 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene?
1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene has a molecular weight of 302.55 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7-penta(propan-2-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 158147204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).