1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane

C13H21Cl — CID 143987712

IUPAC1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane
SMILESCC.CC1=CC(C(C)C)=CCC(Cl)=C1
InChIInChI=1S/C11H15Cl.C2H6/c1-8(2)10-4-5-11(12)7-9(3)6-10;1-2/h4,6-8H,5H2,1-3H3;1-2H3
InChIKeyBLRACIMTMMEOSR-UHFFFAOYSA-N
MW212.76 g/mol
LogP5.07
Rot. Bonds1

About 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane

1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane (PubChem CID 143987712) has the molecular formula C13H21Cl and a molecular weight of 212.76 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane
PubChem CID143987712
Molecular FormulaC13H21Cl
Molecular Weight212.76 g/mol
Exact Mass212.13
IUPAC Name1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane
SMILESCC.CC1=CC(C(C)C)=CCC(Cl)=C1
InChIInChI=1S/C11H15Cl.C2H6/c1-8(2)10-4-5-11(12)7-9(3)6-10;1-2/h4,6-8H,5H2,1-3H3;1-2H3
InChIKeyBLRACIMTMMEOSR-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.76
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-Chlor-p-xylol
CID 70269675
1-Chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene
CID 91503438
2,8-Dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene
CID 123307948
5-Chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene
CID 123723275
5-Chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene
CID 123828485
5-Chloro-3-fluoro-4,7-dimethylnona-1,3,5-triene
CID 123879126
(7R)-1-chloro-5-fluoro-4,7-dimethylcyclohepta-1,3,5-triene
CID 130224173
(3Z)-5-chloro-7-fluoro-3,8-dimethylnona-1,3,5-triene
CID 134389877
(2Z,4Z,6E)-3-chloro-8-fluoro-5-propan-2-ylnona-2,4,6-triene
CID 134548579
2-Chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene
CID 139408815
(3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene
CID 143637138
(3E)-2-chloro-4-fluoro-6-methyl-5-methylidenehepta-1,3-diene
CID 145166040

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane?
The IUPAC name of 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane (CID 143987712) is 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane.
What is the SMILES notation for 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane?
The canonical SMILES for 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane is CC.CC1=CC(C(C)C)=CCC(Cl)=C1.
What is the InChIKey of 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane?
The InChIKey is BLRACIMTMMEOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl.C2H6/c1-8(2)10-4-5-11(12)7-9(3)6-10;1-2/h4,6-8H,5H2,1-3H3;1-2H3.
What are the key properties of 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane?
1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane has a molecular weight of 212.76 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-propan-2-ylcyclohepta-1,3,5-triene;ethane is sourced from PubChem (CID 143987712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).