6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]

C22H32 — CID 102588930

IUPAC6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]
SMILESCCCC1=C(CCC)C2(CCCCCC2)c2cc(C)ccc21
InChIInChI=1S/C22H32/c1-4-10-18-19-13-12-17(3)16-21(19)22(20(18)11-5-2)14-8-6-7-9-15-22/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyIATDVLDRQCLLIV-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.95
Rot. Bonds4

About 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]

6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene] (PubChem CID 102588930) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene].

Molecular Properties

Compound Name6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]
PubChem CID102588930
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]
SMILESCCCC1=C(CCC)C2(CCCCCC2)c2cc(C)ccc21
InChIInChI=1S/C22H32/c1-4-10-18-19-13-12-17(3)16-21(19)22(20(18)11-5-2)14-8-6-7-9-15-22/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyIATDVLDRQCLLIV-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]?
The IUPAC name of 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene] (CID 102588930) is 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene].
What is the SMILES notation for 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]?
The canonical SMILES for 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene] is CCCC1=C(CCC)C2(CCCCCC2)c2cc(C)ccc21.
What is the InChIKey of 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]?
The InChIKey is IATDVLDRQCLLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32/c1-4-10-18-19-13-12-17(3)16-21(19)22(20(18)11-5-2)14-8-6-7-9-15-22/h12-13,16H,4-11,14-15H2,1-3H3.
What are the key properties of 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene]?
6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene] has a molecular weight of 296.50 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methyl-2',3'-dipropylspiro[cycloheptane-1,1'-indene] is sourced from PubChem (CID 102588930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).