butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene

C23H48 — CID 176966621

IUPACbutane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene
SMILESCC.CC.CC1=CC(C)=C(C)C=CC1.CCCC.CCCCC
InChIInChI=1S/C10H14.C5H12.C4H10.2C2H6/c1-8-5-4-6-9(2)10(3)7-8;1-3-5-4-2;1-3-4-2;2*1-2/h4,6-7H,5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3
InChIKeyQOHPNJYGOBGGNN-UHFFFAOYSA-N
MW324.64 g/mol
LogP9.28
Rot. Bonds3

About butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene

butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene (PubChem CID 176966621) has the molecular formula C23H48 and a molecular weight of 324.64 g/mol. Its IUPAC name is butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Namebutane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene
PubChem CID176966621
Molecular FormulaC23H48
Molecular Weight324.64 g/mol
Exact Mass324.38
IUPAC Namebutane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene
SMILESCC.CC.CC1=CC(C)=C(C)C=CC1.CCCC.CCCCC
InChIInChI=1S/C10H14.C5H12.C4H10.2C2H6/c1-8-5-4-6-9(2)10(3)7-8;1-3-5-4-2;1-3-4-2;2*1-2/h4,6-7H,5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3
InChIKeyQOHPNJYGOBGGNN-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.64
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene?
The IUPAC name of butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene (CID 176966621) is butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene?
The canonical SMILES for butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene is CC.CC.CC1=CC(C)=C(C)C=CC1.CCCC.CCCCC.
What is the InChIKey of butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene?
The InChIKey is QOHPNJYGOBGGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C5H12.C4H10.2C2H6/c1-8-5-4-6-9(2)10(3)7-8;1-3-5-4-2;1-3-4-2;2*1-2/h4,6-7H,5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3.
What are the key properties of butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene?
butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene has a molecular weight of 324.64 g/mol, XLogP of 9.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 176966621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).