butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane

C23H52O — CID 157485738

IUPACbutane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane
SMILESCC(C)/C=C/C(C)C.CC(C)CC(O)C(C)C.CCC.CCCC
InChIInChI=1S/C8H18O.C8H16.C4H10.C3H8/c1-6(2)5-8(9)7(3)4;1-7(2)5-6-8(3)4;1-3-4-2;1-3-2/h6-9H,5H2,1-4H3;5-8H,1-4H3;3-4H2,1-2H3;3H2,1-2H3/b;6-5+;;
InChIKeyBWRRQTQFSWGCAQ-BWVIBOQJSA-N
MW344.67 g/mol
LogP8.13
Rot. Bonds6

About butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane

butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane (PubChem CID 157485738) has the molecular formula C23H52O and a molecular weight of 344.67 g/mol. Its IUPAC name is butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane.

Molecular Properties

Compound Namebutane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane
PubChem CID157485738
Molecular FormulaC23H52O
Molecular Weight344.67 g/mol
Exact Mass344.40
IUPAC Namebutane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane
SMILESCC(C)/C=C/C(C)C.CC(C)CC(O)C(C)C.CCC.CCCC
InChIInChI=1S/C8H18O.C8H16.C4H10.C3H8/c1-6(2)5-8(9)7(3)4;1-7(2)5-6-8(3)4;1-3-4-2;1-3-2/h6-9H,5H2,1-4H3;5-8H,1-4H3;3-4H2,1-2H3;3H2,1-2H3/b;6-5+;;
InChIKeyBWRRQTQFSWGCAQ-BWVIBOQJSA-N
XLogP8.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane with MolForge

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Related Compounds

(3R,5R)-2,7-dimethyloctane-3,5-diol
CID 14895751
(E,5R)-2,5,7-trimethyloct-3-ene
CID 161076848
(3R)-5-amino-2,7-dimethyloctan-3-ol
CID 167246678
(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
CID 59876270
(3R,5S)-2-methylheptane-3,5-diol
CID 134975800
(4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol
CID 89367394
3-methylbutane-1,2-diol;propane
CID 87383548
8-methylnonane-3,4,5,6-tetrol
CID 88909679
2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
CID 160891186
(E)-5-methylhex-3-en-2-ol
CID 11251985
(Z,2R)-5-methylhex-3-en-2-ol
CID 89011913
5-amino-2-methylheptan-4-ol
CID 21419745

Frequently Asked Questions

What is the IUPAC name of butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane?
The IUPAC name of butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane (CID 157485738) is butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane.
What is the SMILES notation for butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane?
The canonical SMILES for butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane is CC(C)/C=C/C(C)C.CC(C)CC(O)C(C)C.CCC.CCCC.
What is the InChIKey of butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane?
The InChIKey is BWRRQTQFSWGCAQ-BWVIBOQJSA-N. The full InChI is InChI=1S/C8H18O.C8H16.C4H10.C3H8/c1-6(2)5-8(9)7(3)4;1-7(2)5-6-8(3)4;1-3-4-2;1-3-2/h6-9H,5H2,1-4H3;5-8H,1-4H3;3-4H2,1-2H3;3H2,1-2H3/b;6-5+;;.
What are the key properties of butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane?
butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane has a molecular weight of 344.67 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane is sourced from PubChem (CID 157485738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).