(3R)-2-methylundeca-4,6-diyn-3-ol

C12H18O — CID 53475577

IUPAC(3R)-2-methylundeca-4,6-diyn-3-ol
SMILESCCCCC#CC#C[C@H](O)C(C)C
InChIInChI=1S/C12H18O/c1-4-5-6-7-8-9-10-12(13)11(2)3/h11-13H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyDHRHVBZYGFDQRC-LBPRGKRZSA-N
MW178.27 g/mol
LogP2.20
Rot. Bonds3

About (3R)-2-methylundeca-4,6-diyn-3-ol

(3R)-2-methylundeca-4,6-diyn-3-ol (PubChem CID 53475577) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (3R)-2-methylundeca-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3R)-2-methylundeca-4,6-diyn-3-ol
PubChem CID53475577
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(3R)-2-methylundeca-4,6-diyn-3-ol
SMILESCCCCC#CC#C[C@H](O)C(C)C
InChIInChI=1S/C12H18O/c1-4-5-6-7-8-9-10-12(13)11(2)3/h11-13H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyDHRHVBZYGFDQRC-LBPRGKRZSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-methyltricosa-4,6,8-triyn-3-ol
CID 53475583
2-methyldeca-3,5-diyne
CID 10510996
2-methylundeca-3,5-diyne
CID 90780674
3-ethyldec-5-yn-4-ol
CID 100982942
nonadeca-1,4,6-triyn-3-ol
CID 138979996
heptadeca-4,6-diyne-1,8-diol
CID 175955056
(14R)-14-hydroxyoctadeca-10,12-diynoic acid
CID 2337328
hexadeca-9,11-diyn-1-ol
CID 24975633
icosa-6,15-diyn-5-ol
CID 18710567
(2R)-dec-3-yn-2-ol
CID 129384454
(2S)-heptadec-3-yn-2-ol
CID 58473313
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylundeca-4,6-diyn-3-ol?
The IUPAC name of (3R)-2-methylundeca-4,6-diyn-3-ol (CID 53475577) is (3R)-2-methylundeca-4,6-diyn-3-ol.
What is the SMILES notation for (3R)-2-methylundeca-4,6-diyn-3-ol?
The canonical SMILES for (3R)-2-methylundeca-4,6-diyn-3-ol is CCCCC#CC#C[C@H](O)C(C)C.
What is the InChIKey of (3R)-2-methylundeca-4,6-diyn-3-ol?
The InChIKey is DHRHVBZYGFDQRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O/c1-4-5-6-7-8-9-10-12(13)11(2)3/h11-13H,4-6H2,1-3H3/t12-/m0/s1.
What are the key properties of (3R)-2-methylundeca-4,6-diyn-3-ol?
(3R)-2-methylundeca-4,6-diyn-3-ol has a molecular weight of 178.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylundeca-4,6-diyn-3-ol is sourced from PubChem (CID 53475577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).