ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene

C25H46 — CID 177061085

IUPACethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene
SMILESC=C(CC)C(CCC)CCC.CC.CCCC(C)c1ccc(C)cc1
InChIInChI=1S/C12H18.C11H22.C2H6/c1-4-5-11(3)12-8-6-10(2)7-9-12;1-5-8-11(9-6-2)10(4)7-3;1-2/h6-9,11H,4-5H2,1-3H3;11H,4-9H2,1-3H3;1-2H3
InChIKeyUBJOMJQWKDHOHB-UHFFFAOYSA-N
MW346.64 g/mol
LogP9.09
Rot. Bonds9

About ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene

ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene (PubChem CID 177061085) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene.

Molecular Properties

Compound Nameethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene
PubChem CID177061085
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Nameethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene
SMILESC=C(CC)C(CCC)CCC.CC.CCCC(C)c1ccc(C)cc1
InChIInChI=1S/C12H18.C11H22.C2H6/c1-4-5-11(3)12-8-6-10(2)7-9-12;1-5-8-11(9-6-2)10(4)7-3;1-2/h6-9,11H,4-5H2,1-3H3;11H,4-9H2,1-3H3;1-2H3
InChIKeyUBJOMJQWKDHOHB-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(5-methyloctan-2-yl)benzene
CID 143286559
2-(4-methylphenyl)octane-4,5-diol
CID 83930905
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
2-(diethoxymethyl)-6-(4-methylphenyl)hept-1-en-3-ol
CID 165354603
ethane;1-ethenyl-4-pentan-2-ylbenzene
CID 178004325
1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
CID 122401758
1-[(E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene
CID 101359840
1-(1-bromopentan-2-yl)-4-methylbenzene
CID 79019482
pentan-2-ylbenzene
CID 17627
butane;ethane;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene
CID 142590749
1-[4-(4-hydroxybutan-2-yl)phenyl]butan-1-ol
CID 66629628
1-methyl-4-(5-methylundecan-2-yl)benzene
CID 90908464

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene?
The IUPAC name of ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene (CID 177061085) is ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene.
What is the SMILES notation for ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene?
The canonical SMILES for ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene is C=C(CC)C(CCC)CCC.CC.CCCC(C)c1ccc(C)cc1.
What is the InChIKey of ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene?
The InChIKey is UBJOMJQWKDHOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H22.C2H6/c1-4-5-11(3)12-8-6-10(2)7-9-12;1-5-8-11(9-6-2)10(4)7-3;1-2/h6-9,11H,4-5H2,1-3H3;11H,4-9H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene?
ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene has a molecular weight of 346.64 g/mol, XLogP of 9.09, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylidene-4-propylheptane;1-methyl-4-pentan-2-ylbenzene is sourced from PubChem (CID 177061085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).