(2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol

C10H18O2 — CID 88527000

IUPAC(2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol
SMILESCC/C(=C\CC=C(C)C)C(O)O
InChIInChI=1S/C10H18O2/c1-4-9(10(11)12)7-5-6-8(2)3/h6-7,10-12H,4-5H2,1-3H3/b9-7+
InChIKeyGDVQVORSILBEEF-VQHVLOKHSA-N
MW170.25 g/mol
LogP1.99
Rot. Bonds4

About (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol

(2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol (PubChem CID 88527000) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol.

Molecular Properties

Compound Name(2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol
PubChem CID88527000
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol
SMILESCC/C(=C\CC=C(C)C)C(O)O
InChIInChI=1S/C10H18O2/c1-4-9(10(11)12)7-5-6-8(2)3/h6-7,10-12H,4-5H2,1-3H3/b9-7+
InChIKeyGDVQVORSILBEEF-VQHVLOKHSA-N
XLogP1.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3Z)-3,7-dimethylocta-3,6-dien-2-ol
CID 90477861
(2S,3E)-3,7-dimethylocta-3,6-diene-1,2-diol
CID 11789646
2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one
CID 160955603
2-iodo-6-methylhepta-2,5-diene
CID 71330256
(2E)-2-fluoro-6-methylhepta-2,5-diene
CID 143576133
(2Z)-2-bromo-6-methylhepta-2,5-diene
CID 177405948
(2E)-2-bromo-6-methylhepta-2,5-diene
CID 10899422
2-methylnona-2,5,6-triene
CID 173409169
(2E)-2-methoxy-6-methylhepta-2,5-diene
CID 143367783
(3R)-2,6-dimethylhept-5-en-3-ol
CID 141014300
4,6-diethyl-5-methyloct-3-ene
CID 123405562
(2Z)-2,6-dimethylhepta-2,5-dienenitrile
CID 134917311

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol?
The IUPAC name of (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol (CID 88527000) is (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol.
What is the SMILES notation for (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol?
The canonical SMILES for (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol is CC/C(=C\CC=C(C)C)C(O)O.
What is the InChIKey of (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol?
The InChIKey is GDVQVORSILBEEF-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-9(10(11)12)7-5-6-8(2)3/h6-7,10-12H,4-5H2,1-3H3/b9-7+.
What are the key properties of (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol?
(2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol has a molecular weight of 170.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol is sourced from PubChem (CID 88527000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).