(E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol

C27H36O4 — CID 102582418

IUPAC(E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol
SMILESCC(O)/C=C/CCCC1OC1CCCC(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H36O4/c1-22(28)12-5-2-10-17-25-26(31-25)18-11-19-27(29-20-23-13-6-3-7-14-23)30-21-24-15-8-4-9-16-24/h3-9,12-16,22,25-28H,2,10-11,17-21H2,1H3/b12-5+
InChIKeyJHBDVXDTPJCCDN-LFYBBSHMSA-N
MW424.58 g/mol
LogP5.79
Rot. Bonds15

About (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol

(E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol (PubChem CID 102582418) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol.

Molecular Properties

Compound Name(E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol
PubChem CID102582418
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol
SMILESCC(O)/C=C/CCCC1OC1CCCC(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H36O4/c1-22(28)12-5-2-10-17-25-26(31-25)18-11-19-27(29-20-23-13-6-3-7-14-23)30-21-24-15-8-4-9-16-24/h3-9,12-16,22,25-28H,2,10-11,17-21H2,1H3/b12-5+
InChIKeyJHBDVXDTPJCCDN-LFYBBSHMSA-N
XLogP5.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol
CID 162415511
(E)-7-(3-benzyloxiran-2-yl)hept-3-en-2-ol
CID 102582412
[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene
CID 162350648
[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
CID 163287823
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709
(E)-6-[(2R,3R)-3-benzyloxiran-2-yl]hex-2-en-1-ol
CID 162415284
(E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide
CID 11064738
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963
(1S,2S)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-ol
CID 16746020
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
(3S,5Z,7R)-2-methyl-7-phenylmethoxyundeca-5,10-dien-3-ol
CID 10880742

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol?
The IUPAC name of (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol (CID 102582418) is (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol.
What is the SMILES notation for (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol?
The canonical SMILES for (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol is CC(O)/C=C/CCCC1OC1CCCC(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol?
The InChIKey is JHBDVXDTPJCCDN-LFYBBSHMSA-N. The full InChI is InChI=1S/C27H36O4/c1-22(28)12-5-2-10-17-25-26(31-25)18-11-19-27(29-20-23-13-6-3-7-14-23)30-21-24-15-8-4-9-16-24/h3-9,12-16,22,25-28H,2,10-11,17-21H2,1H3/b12-5+.
What are the key properties of (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol?
(E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol has a molecular weight of 424.58 g/mol, XLogP of 5.79, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol is sourced from PubChem (CID 102582418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).