(E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol

C16H32O3 — CID 88588585

IUPAC(E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol
SMILESCCCC(CCC/C=C(\C)C(C)O)C(C)C(O)OC
InChIInChI=1S/C16H32O3/c1-6-9-15(13(3)16(18)19-5)11-8-7-10-12(2)14(4)17/h10,13-18H,6-9,11H2,1-5H3/b12-10+
InChIKeyGEELFTXSHIYBSM-ZRDIBKRKSA-N
MW272.43 g/mol
LogP3.50
Rot. Bonds10

About (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol

(E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol (PubChem CID 88588585) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol.

Molecular Properties

Compound Name(E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol
PubChem CID88588585
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name(E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol
SMILESCCCC(CCC/C=C(\C)C(C)O)C(C)C(O)OC
InChIInChI=1S/C16H32O3/c1-6-9-15(13(3)16(18)19-5)11-8-7-10-12(2)14(4)17/h10,13-18H,6-9,11H2,1-5H3/b12-10+
InChIKeyGEELFTXSHIYBSM-ZRDIBKRKSA-N
XLogP3.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol?
The IUPAC name of (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol (CID 88588585) is (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol.
What is the SMILES notation for (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol?
The canonical SMILES for (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol is CCCC(CCC/C=C(\C)C(C)O)C(C)C(O)OC.
What is the InChIKey of (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol?
The InChIKey is GEELFTXSHIYBSM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H32O3/c1-6-9-15(13(3)16(18)19-5)11-8-7-10-12(2)14(4)17/h10,13-18H,6-9,11H2,1-5H3/b12-10+.
What are the key properties of (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol?
(E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol has a molecular weight of 272.43 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-2,8-dimethyl-3-propyldec-7-ene-1,9-diol is sourced from PubChem (CID 88588585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).