1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one

C50H88O5 — CID 159856846

IUPAC1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one
SMILESC=C1CCC(C(C)C)CC1.CC(C)C1CC(=O)C1.CC(C)C1CCC(=O)C1.CC(C)C1CCC1=O.CC(C)C1CCCC(=O)C1.CC(C)C1CCCCC1=O
InChIInChI=1S/C10H18.2C9H16O.C8H14O.2C7H12O/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-3-4-8(9)5-7;1-5(2)6-3-7(8)4-6;1-5(2)6-3-4-7(6)8/h8,10H,3-7H2,1-2H3;2*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3
InChIKeyNQQFRSJNDSTWLX-UHFFFAOYSA-N
MW769.25 g/mol
LogP13.45
Rot. Bonds6

About 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one

1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one (PubChem CID 159856846) has the molecular formula C50H88O5 and a molecular weight of 769.25 g/mol. Its IUPAC name is 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one.

Molecular Properties

Compound Name1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one
PubChem CID159856846
Molecular FormulaC50H88O5
Molecular Weight769.25 g/mol
Exact Mass768.66
IUPAC Name1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one
SMILESC=C1CCC(C(C)C)CC1.CC(C)C1CC(=O)C1.CC(C)C1CCC(=O)C1.CC(C)C1CCC1=O.CC(C)C1CCCC(=O)C1.CC(C)C1CCCCC1=O
InChIInChI=1S/C10H18.2C9H16O.C8H14O.2C7H12O/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-3-4-8(9)5-7;1-5(2)6-3-7(8)4-6;1-5(2)6-3-4-7(6)8/h8,10H,3-7H2,1-2H3;2*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3
InChIKeyNQQFRSJNDSTWLX-UHFFFAOYSA-N
XLogP13.45
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.25
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one?
The IUPAC name of 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one (CID 159856846) is 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one.
What is the SMILES notation for 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one?
The canonical SMILES for 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one is C=C1CCC(C(C)C)CC1.CC(C)C1CC(=O)C1.CC(C)C1CCC(=O)C1.CC(C)C1CCC1=O.CC(C)C1CCCC(=O)C1.CC(C)C1CCCCC1=O.
What is the InChIKey of 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one?
The InChIKey is NQQFRSJNDSTWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.2C9H16O.C8H14O.2C7H12O/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-3-4-8(9)5-7;1-5(2)6-3-7(8)4-6;1-5(2)6-3-4-7(6)8/h8,10H,3-7H2,1-2H3;2*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3.
What are the key properties of 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one?
1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one has a molecular weight of 769.25 g/mol, XLogP of 13.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-propan-2-ylcyclohexane;2-propan-2-ylcyclobutan-1-one;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclohexan-1-one;3-propan-2-ylcyclopentan-1-one is sourced from PubChem (CID 159856846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).