2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol

C27H56O5 — CID 158100784

IUPAC2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol
SMILESCC(C)C/C=C\CO.CCC(CC)(CO)CC(C)C.CCC(CO)(CC(C)C)C(=O)OC
InChIInChI=1S/C10H20O3.C10H22O.C7H14O/c1-5-10(7-11,6-8(2)3)9(12)13-4;1-5-10(6-2,8-11)7-9(3)4;1-7(2)5-3-4-6-8/h8,11H,5-7H2,1-4H3;9,11H,5-8H2,1-4H3;3-4,7-8H,5-6H2,1-2H3/b;;4-3-
InChIKeyFPFOBYIBLAGTNL-PWIAZYAQSA-N
MW460.74 g/mol
LogP6.01
Rot. Bonds13

About 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol

2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol (PubChem CID 158100784) has the molecular formula C27H56O5 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol.

Molecular Properties

Compound Name2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol
PubChem CID158100784
Molecular FormulaC27H56O5
Molecular Weight460.74 g/mol
Exact Mass460.41
IUPAC Name2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol
SMILESCC(C)C/C=C\CO.CCC(CC)(CO)CC(C)C.CCC(CO)(CC(C)C)C(=O)OC
InChIInChI=1S/C10H20O3.C10H22O.C7H14O/c1-5-10(7-11,6-8(2)3)9(12)13-4;1-5-10(6-2,8-11)7-9(3)4;1-7(2)5-3-4-6-8/h8,11H,5-7H2,1-4H3;9,11H,5-8H2,1-4H3;3-4,7-8H,5-6H2,1-2H3/b;;4-3-
InChIKeyFPFOBYIBLAGTNL-PWIAZYAQSA-N
XLogP6.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol?
The IUPAC name of 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol (CID 158100784) is 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol.
What is the SMILES notation for 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol?
The canonical SMILES for 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol is CC(C)C/C=C\CO.CCC(CC)(CO)CC(C)C.CCC(CO)(CC(C)C)C(=O)OC.
What is the InChIKey of 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol?
The InChIKey is FPFOBYIBLAGTNL-PWIAZYAQSA-N. The full InChI is InChI=1S/C10H20O3.C10H22O.C7H14O/c1-5-10(7-11,6-8(2)3)9(12)13-4;1-5-10(6-2,8-11)7-9(3)4;1-7(2)5-3-4-6-8/h8,11H,5-7H2,1-4H3;9,11H,5-8H2,1-4H3;3-4,7-8H,5-6H2,1-2H3/b;;4-3-.
What are the key properties of 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol?
2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol has a molecular weight of 460.74 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol is sourced from PubChem (CID 158100784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).