3,5,5-trimethyl-2-methylidenehexane-1,4-diol

C10H20O2 — CID 11819489

IUPAC3,5,5-trimethyl-2-methylidenehexane-1,4-diol
SMILESC=C(CO)C(C)C(O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-7(6-11)8(2)9(12)10(3,4)5/h8-9,11-12H,1,6H2,2-5H3
InChIKeyUTXKBCBLPLACHM-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.58
Rot. Bonds3

About 3,5,5-trimethyl-2-methylidenehexane-1,4-diol

3,5,5-trimethyl-2-methylidenehexane-1,4-diol (PubChem CID 11819489) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-methylidenehexane-1,4-diol.

Molecular Properties

Compound Name3,5,5-trimethyl-2-methylidenehexane-1,4-diol
PubChem CID11819489
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3,5,5-trimethyl-2-methylidenehexane-1,4-diol
SMILESC=C(CO)C(C)C(O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-7(6-11)8(2)9(12)10(3,4)5/h8-9,11-12H,1,6H2,2-5H3
InChIKeyUTXKBCBLPLACHM-UHFFFAOYSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5,6,6-Tetramethyl-4-methyleneheptan-2-ol
CID 21909238
(-)-5-Methyl-2-(1-methylethenyl)-5-hexene-1,4-diol
CID 21575640
(2R,4R)-5-methyl-2-prop-1-en-2-ylhex-5-ene-1,4-diol
CID 641670
(3R,4S)-4-ethenyl-5-methyl-2-methylidenehex-5-ene-1,3-diol
CID 162946531
1-Hexanol, 3,5,5-trimethyl-2-methylene-
CID 107076
(2S,4R)-5-methyl-2-prop-1-en-2-ylhex-5-ene-1,4-diol
CID 5479111
2,5,5-Trimethyl-3-methylidenehexan-1-ol
CID 87088430
4-Methyl-3-methylidenehexane-1,2-diol
CID 12022119
2,7-Dimethyl-4-methylideneoctane-3,6-diol
CID 85691825
(2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol
CID 134895244
5-Methyl-2-methylidenehexane-1,4-diol
CID 21729167
4-Ethyl-2-methylidenehexane-1,4-diol
CID 12377489

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-methylidenehexane-1,4-diol?
The IUPAC name of 3,5,5-trimethyl-2-methylidenehexane-1,4-diol (CID 11819489) is 3,5,5-trimethyl-2-methylidenehexane-1,4-diol.
What is the SMILES notation for 3,5,5-trimethyl-2-methylidenehexane-1,4-diol?
The canonical SMILES for 3,5,5-trimethyl-2-methylidenehexane-1,4-diol is C=C(CO)C(C)C(O)C(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-2-methylidenehexane-1,4-diol?
The InChIKey is UTXKBCBLPLACHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(6-11)8(2)9(12)10(3,4)5/h8-9,11-12H,1,6H2,2-5H3.
What are the key properties of 3,5,5-trimethyl-2-methylidenehexane-1,4-diol?
3,5,5-trimethyl-2-methylidenehexane-1,4-diol has a molecular weight of 172.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-methylidenehexane-1,4-diol is sourced from PubChem (CID 11819489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).