butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol

C28H50F2O — CID 172585668

IUPACbutane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol
SMILESC/C=C(\C)C(C)(F)F.C=C(C)c1ccc(CO)cc1C.CCC(C)C(C)C.CCCC
InChIInChI=1S/C11H14O.C7H16.C6H10F2.C4H10/c1-8(2)11-5-4-10(7-12)6-9(11)3;1-5-7(4)6(2)3;1-4-5(2)6(3,7)8;1-3-4-2/h4-6,12H,1,7H2,2-3H3;6-7H,5H2,1-4H3;4H,1-3H3;3-4H2,1-2H3/b;;5-4+;
InChIKeyDUUNREGEIZPHDI-IUUWYBMPSA-N
MW440.70 g/mol
LogP9.62
Rot. Bonds6

About butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol

butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol (PubChem CID 172585668) has the molecular formula C28H50F2O and a molecular weight of 440.70 g/mol. Its IUPAC name is butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol.

Molecular Properties

Compound Namebutane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol
PubChem CID172585668
Molecular FormulaC28H50F2O
Molecular Weight440.70 g/mol
Exact Mass440.38
IUPAC Namebutane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol
SMILESC/C=C(\C)C(C)(F)F.C=C(C)c1ccc(CO)cc1C.CCC(C)C(C)C.CCCC
InChIInChI=1S/C11H14O.C7H16.C6H10F2.C4H10/c1-8(2)11-5-4-10(7-12)6-9(11)3;1-5-7(4)6(2)3;1-4-5(2)6(3,7)8;1-3-4-2/h4-6,12H,1,7H2,2-3H3;6-7H,5H2,1-4H3;4H,1-3H3;3-4H2,1-2H3/b;;5-4+;
InChIKeyDUUNREGEIZPHDI-IUUWYBMPSA-N
XLogP9.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol
CID 172586709
4-but-2-en-2-yl-2-methyl-1-prop-1-en-2-ylbenzene
CID 91045189
4-[(E)-3,3-difluorobut-1-enyl]-2-methyl-1-prop-1-en-2-ylbenzene
CID 143533260
4-(hydroxymethyl)-2-methylbenzamide
CID 69484226
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
CID 56987862
2-(difluoromethyl)-4-ethyl-1-prop-1-en-2-ylbenzene
CID 139388860
[4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol
CID 172586568
4-methoxy-2-methyl-1-prop-1-en-2-ylbenzene
CID 90442837
[3-[(1S)-1-aminopropyl]-4-methylphenyl]methanol
CID 130674225
N-[5-(hydroxymethyl)-2-methylphenyl]-2,3-dimethylpentanamide
CID 110025972
(4-methyl-3-propan-2-ylphenyl)methanol
CID 20871908

Frequently Asked Questions

What is the IUPAC name of butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol?
The IUPAC name of butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol (CID 172585668) is butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol.
What is the SMILES notation for butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol?
The canonical SMILES for butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol is C/C=C(\C)C(C)(F)F.C=C(C)c1ccc(CO)cc1C.CCC(C)C(C)C.CCCC.
What is the InChIKey of butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol?
The InChIKey is DUUNREGEIZPHDI-IUUWYBMPSA-N. The full InChI is InChI=1S/C11H14O.C7H16.C6H10F2.C4H10/c1-8(2)11-5-4-10(7-12)6-9(11)3;1-5-7(4)6(2)3;1-4-5(2)6(3,7)8;1-3-4-2/h4-6,12H,1,7H2,2-3H3;6-7H,5H2,1-4H3;4H,1-3H3;3-4H2,1-2H3/b;;5-4+;.
What are the key properties of butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol?
butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol has a molecular weight of 440.70 g/mol, XLogP of 9.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol is sourced from PubChem (CID 172585668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).