4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol

C12H18O2 — CID 135023338

IUPAC4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol
SMILESC#CCO[C@H](C)C(O)(CC=C)CC=C
InChIInChI=1S/C12H18O2/c1-5-8-12(13,9-6-2)11(4)14-10-7-3/h3,5-6,11,13H,1-2,8-10H2,4H3/t11-/m1/s1
InChIKeyAOUXBPYRBFUKPD-LLVKDONJSA-N
MW194.27 g/mol
LogP1.91
Rot. Bonds7

About 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol

4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol (PubChem CID 135023338) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol
PubChem CID135023338
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol
SMILESC#CCO[C@H](C)C(O)(CC=C)CC=C
InChIInChI=1S/C12H18O2/c1-5-8-12(13,9-6-2)11(4)14-10-7-3/h3,5-6,11,13H,1-2,8-10H2,4H3/t11-/m1/s1
InChIKeyAOUXBPYRBFUKPD-LLVKDONJSA-N
XLogP1.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diallyl diethylene glycol
CID 22034395
Diallyltriethylene glycol
CID 87841834
4-(Prop-2-ynoxymethyl)hepta-1,6-dien-4-ol
CID 11715288
4-[(3-Methyloxetan-3-yl)oxymethyl]hepta-1,6-dien-4-ol
CID 162404747
(2R)-3-prop-2-enylhex-5-ene-2,3-diol
CID 76764340
3-Prop-2-enylhex-5-ene-2,3-diol
CID 21592509
3-Ethylhex-5-ene-2,3-diol
CID 57140060
2-Methyl-3-prop-2-enyloxetan-3-ol
CID 69327387
3-(Methoxymethyl)hex-5-en-3-ol
CID 79733495
2-(1-Hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol
CID 87872077
4-Methoxy-4-methylhex-1-en-3-ol
CID 89178832
1-[1-(3-Methylhex-5-en-3-yloxy)propan-2-yloxy]propan-2-ol
CID 89802908

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol (CID 135023338) is 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol is C#CCO[C@H](C)C(O)(CC=C)CC=C.
What is the InChIKey of 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol?
The InChIKey is AOUXBPYRBFUKPD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-8-12(13,9-6-2)11(4)14-10-7-3/h3,5-6,11,13H,1-2,8-10H2,4H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol?
4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol has a molecular weight of 194.27 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-prop-2-ynoxyethyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 135023338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).