1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane

C37H82 — CID 154672549

IUPAC1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane
SMILESCC.CC.CC.CC.CC1CCCC(C)CC1.CCC.CCCCCCCCC1CC2(CCCCC2)C1
InChIInChI=1S/C17H32.C9H18.C3H8.4C2H6/c1-2-3-4-5-6-8-11-16-14-17(15-16)12-9-7-10-13-17;1-8-4-3-5-9(2)7-6-8;1-3-2;4*1-2/h16H,2-15H2,1H3;8-9H,3-7H2,1-2H3;3H2,1-2H3;4*1-2H3
InChIKeyOJJNBSVSAXYBCG-UHFFFAOYSA-N
MW527.06 g/mol
LogP14.84
Rot. Bonds7

About 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane

1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane (PubChem CID 154672549) has the molecular formula C37H82 and a molecular weight of 527.06 g/mol. Its IUPAC name is 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane.

Molecular Properties

Compound Name1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane
PubChem CID154672549
Molecular FormulaC37H82
Molecular Weight527.06 g/mol
Exact Mass526.64
IUPAC Name1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane
SMILESCC.CC.CC.CC.CC1CCCC(C)CC1.CCC.CCCCCCCCC1CC2(CCCCC2)C1
InChIInChI=1S/C17H32.C9H18.C3H8.4C2H6/c1-2-3-4-5-6-8-11-16-14-17(15-16)12-9-7-10-13-17;1-8-4-3-5-9(2)7-6-8;1-3-2;4*1-2/h16H,2-15H2,1H3;8-9H,3-7H2,1-2H3;3H2,1-2H3;4*1-2H3
InChIKeyOJJNBSVSAXYBCG-UHFFFAOYSA-N
XLogP14.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 514.84
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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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane?
The IUPAC name of 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane (CID 154672549) is 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane.
What is the SMILES notation for 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane?
The canonical SMILES for 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane is CC.CC.CC.CC.CC1CCCC(C)CC1.CCC.CCCCCCCCC1CC2(CCCCC2)C1.
What is the InChIKey of 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane?
The InChIKey is OJJNBSVSAXYBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.C9H18.C3H8.4C2H6/c1-2-3-4-5-6-8-11-16-14-17(15-16)12-9-7-10-13-17;1-8-4-3-5-9(2)7-6-8;1-3-2;4*1-2/h16H,2-15H2,1H3;8-9H,3-7H2,1-2H3;3H2,1-2H3;4*1-2H3.
What are the key properties of 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane?
1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane has a molecular weight of 527.06 g/mol, XLogP of 14.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcycloheptane;ethane;2-octylspiro[3.5]nonane;propane is sourced from PubChem (CID 154672549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).