(Z)-13,13-diheptoxytridec-3-en-1-ol

C27H54O3 — CID 163205318

IUPAC(Z)-13,13-diheptoxytridec-3-en-1-ol
SMILESCCCCCCCOC(CCCCCCCC/C=C\CCO)OCCCCCCC
InChIInChI=1S/C27H54O3/c1-3-5-7-17-21-25-29-27(30-26-22-18-8-6-4-2)23-19-15-13-11-9-10-12-14-16-20-24-28/h14,16,27-28H,3-13,15,17-26H2,1-2H3/b16-14-
InChIKeyVQQFPHJYXHLULY-PEZBUJJGSA-N
MW426.73 g/mol
LogP8.35
Rot. Bonds25

About (Z)-13,13-diheptoxytridec-3-en-1-ol

(Z)-13,13-diheptoxytridec-3-en-1-ol (PubChem CID 163205318) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is (Z)-13,13-diheptoxytridec-3-en-1-ol.

Molecular Properties

Compound Name(Z)-13,13-diheptoxytridec-3-en-1-ol
PubChem CID163205318
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name(Z)-13,13-diheptoxytridec-3-en-1-ol
SMILESCCCCCCCOC(CCCCCCCC/C=C\CCO)OCCCCCCC
InChIInChI=1S/C27H54O3/c1-3-5-7-17-21-25-29-27(30-26-22-18-8-6-4-2)23-19-15-13-11-9-10-12-14-16-20-24-28/h14,16,27-28H,3-13,15,17-26H2,1-2H3/b16-14-
InChIKeyVQQFPHJYXHLULY-PEZBUJJGSA-N
XLogP8.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.35
H-Bond Donors ≤ 51
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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Related Compounds

(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-11,11-dibutoxyundec-3-en-1-ol
CID 163205863
(Z)-18,18-dibutoxyoctadec-3-en-1-ol
CID 163205378
(E)-18,18-dipropoxyoctadec-3-en-1-ol
CID 163205632
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
(Z)-6,6-diheptoxyhex-3-en-1-ol
CID 163205871
(E)-16,16-diethoxyhexadec-3-en-1-ol
CID 163205889
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569

Frequently Asked Questions

What is the IUPAC name of (Z)-13,13-diheptoxytridec-3-en-1-ol?
The IUPAC name of (Z)-13,13-diheptoxytridec-3-en-1-ol (CID 163205318) is (Z)-13,13-diheptoxytridec-3-en-1-ol.
What is the SMILES notation for (Z)-13,13-diheptoxytridec-3-en-1-ol?
The canonical SMILES for (Z)-13,13-diheptoxytridec-3-en-1-ol is CCCCCCCOC(CCCCCCCC/C=C\CCO)OCCCCCCC.
What is the InChIKey of (Z)-13,13-diheptoxytridec-3-en-1-ol?
The InChIKey is VQQFPHJYXHLULY-PEZBUJJGSA-N. The full InChI is InChI=1S/C27H54O3/c1-3-5-7-17-21-25-29-27(30-26-22-18-8-6-4-2)23-19-15-13-11-9-10-12-14-16-20-24-28/h14,16,27-28H,3-13,15,17-26H2,1-2H3/b16-14-.
What are the key properties of (Z)-13,13-diheptoxytridec-3-en-1-ol?
(Z)-13,13-diheptoxytridec-3-en-1-ol has a molecular weight of 426.73 g/mol, XLogP of 8.35, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13,13-diheptoxytridec-3-en-1-ol is sourced from PubChem (CID 163205318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).