(3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol

C12H26O2 — CID 155705363

IUPAC(3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol
SMILESC=C[C@@](C)(CC)CCC.CC(C)(O)O
InChIInChI=1S/C9H18.C3H8O2/c1-5-8-9(4,6-2)7-3;1-3(2,4)5/h6H,2,5,7-8H2,1,3-4H3;4-5H,1-2H3/t9-;/m0./s1
InChIKeyYDJAKDBQHPGECP-FVGYRXGTSA-N
MW202.34 g/mol
LogP3.10
Rot. Bonds4

About (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol

(3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol (PubChem CID 155705363) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol.

Molecular Properties

Compound Name(3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol
PubChem CID155705363
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name(3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol
SMILESC=C[C@@](C)(CC)CCC.CC(C)(O)O
InChIInChI=1S/C9H18.C3H8O2/c1-5-8-9(4,6-2)7-3;1-3(2,4)5/h6H,2,5,7-8H2,1,3-4H3;4-5H,1-2H3/t9-;/m0./s1
InChIKeyYDJAKDBQHPGECP-FVGYRXGTSA-N
XLogP3.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.10
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

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3-ethyl-3,6-dimethylhepta-1,5-diene
CID 54216224
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CID 91182333
4-methyl-4-propylhept-2-ene
CID 123389519
butane;propane-2,2-diol
CID 142587058
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044
4,4-bis(ethenyl)heptane
CID 154509031
3-(chloromethyl)hex-1-en-3-ol
CID 55298140
3-ethyl-4,4-dimethylpent-1-en-3-ol
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CID 123969278

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol?
The IUPAC name of (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol (CID 155705363) is (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol.
What is the SMILES notation for (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol?
The canonical SMILES for (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol is C=C[C@@](C)(CC)CCC.CC(C)(O)O.
What is the InChIKey of (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol?
The InChIKey is YDJAKDBQHPGECP-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H18.C3H8O2/c1-5-8-9(4,6-2)7-3;1-3(2,4)5/h6H,2,5,7-8H2,1,3-4H3;4-5H,1-2H3/t9-;/m0./s1.
What are the key properties of (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol?
(3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol has a molecular weight of 202.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-3-methylhex-1-ene;propane-2,2-diol is sourced from PubChem (CID 155705363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).