1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane

C38H76 — CID 158440041

IUPAC1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane
SMILESCC(C)C(C)(C)C.CC(C)C1(C)CCCCC1.CC(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(C)C
InChIInChI=1S/C13H22.C10H20.C8H18.C7H16/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-9(2)10(3)7-5-4-6-8-10;1-6-8(4,5)7(2)3;1-6(2)7(3,4)5/h9-12H,3-8H2,1-2H3;9H,4-8H2,1-3H3;7H,6H2,1-5H3;6H,1-5H3
InChIKeyHCSAPYVJHGDNNB-UHFFFAOYSA-N
MW533.03 g/mol
LogP13.24
Rot. Bonds4

About 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane

1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane (PubChem CID 158440041) has the molecular formula C38H76 and a molecular weight of 533.03 g/mol. Its IUPAC name is 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane.

Molecular Properties

Compound Name1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane
PubChem CID158440041
Molecular FormulaC38H76
Molecular Weight533.03 g/mol
Exact Mass532.59
IUPAC Name1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane
SMILESCC(C)C(C)(C)C.CC(C)C1(C)CCCCC1.CC(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(C)C
InChIInChI=1S/C13H22.C10H20.C8H18.C7H16/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-9(2)10(3)7-5-4-6-8-10;1-6-8(4,5)7(2)3;1-6(2)7(3,4)5/h9-12H,3-8H2,1-2H3;9H,4-8H2,1-3H3;7H,6H2,1-5H3;6H,1-5H3
InChIKeyHCSAPYVJHGDNNB-UHFFFAOYSA-N
XLogP13.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Oleanane
CID 9548717
1-Cyclohexyladamantane
CID 3770255
1,1'-Biadamantane
CID 138028
Gammacerane
CID 9548720
18alpha-Oleanane
CID 12306152
(1R,4R,9R,10R,12S,13S)-5,5,9,13-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadecane
CID 70681871
1-Methyldiadamantane
CID 141296
3-Methyldiadamantane
CID 141571
1,3-di-n-Propyladamantane
CID 600830
Ursane
CID 9548870
Friedelane
CID 15559345
1-Isopropyladamantane
CID 524483

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane?
The IUPAC name of 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane (CID 158440041) is 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane.
What is the SMILES notation for 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane?
The canonical SMILES for 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane is CC(C)C(C)(C)C.CC(C)C1(C)CCCCC1.CC(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(C)C.
What is the InChIKey of 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane?
The InChIKey is HCSAPYVJHGDNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C10H20.C8H18.C7H16/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-9(2)10(3)7-5-4-6-8-10;1-6-8(4,5)7(2)3;1-6(2)7(3,4)5/h9-12H,3-8H2,1-2H3;9H,4-8H2,1-3H3;7H,6H2,1-5H3;6H,1-5H3.
What are the key properties of 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane?
1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane has a molecular weight of 533.03 g/mol, XLogP of 13.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane is sourced from PubChem (CID 158440041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).