2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate

C18H34O3 — CID 160812820

IUPAC2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate
SMILESC=CCCC(C)(C)C(=O)OCC.C=CCCC(C)(C)CO
InChIInChI=1S/C10H18O2.C8H16O/c1-5-7-8-10(3,4)9(11)12-6-2;1-4-5-6-8(2,3)7-9/h5H,1,6-8H2,2-4H3;4,9H,1,5-7H2,2-3H3
InChIKeySENDNIKWBDAXMK-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.51
Rot. Bonds9

About 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate

2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate (PubChem CID 160812820) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate.

Molecular Properties

Compound Name2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate
PubChem CID160812820
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate
SMILESC=CCCC(C)(C)C(=O)OCC.C=CCCC(C)(C)CO
InChIInChI=1S/C10H18O2.C8H16O/c1-5-7-8-10(3,4)9(11)12-6-2;1-4-5-6-8(2,3)7-9/h5H,1,6-8H2,2-4H3;4,9H,1,5-7H2,2-3H3
InChIKeySENDNIKWBDAXMK-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate?
The IUPAC name of 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate (CID 160812820) is 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate.
What is the SMILES notation for 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate?
The canonical SMILES for 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate is C=CCCC(C)(C)C(=O)OCC.C=CCCC(C)(C)CO.
What is the InChIKey of 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate?
The InChIKey is SENDNIKWBDAXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C8H16O/c1-5-7-8-10(3,4)9(11)12-6-2;1-4-5-6-8(2,3)7-9/h5H,1,6-8H2,2-4H3;4,9H,1,5-7H2,2-3H3.
What are the key properties of 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate?
2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate has a molecular weight of 298.47 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhex-5-en-1-ol;ethyl 2,2-dimethylhex-5-enoate is sourced from PubChem (CID 160812820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).