(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol

C16H24O2 — CID 10014921

IUPAC(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol
SMILESC/C=C/[C@@H](O)[C@H](C)C(C)(C)OCc1ccccc1
InChIInChI=1S/C16H24O2/c1-5-9-15(17)13(2)16(3,4)18-12-14-10-7-6-8-11-14/h5-11,13,15,17H,12H2,1-4H3/b9-5+/t13-,15+/m0/s1
InChIKeyDCROGUMPEMTLEX-MKNKUNMXSA-N
MW248.37 g/mol
LogP3.55
Rot. Bonds6

About (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol

(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol (PubChem CID 10014921) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol.

Molecular Properties

Compound Name(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol
PubChem CID10014921
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol
SMILESC/C=C/[C@@H](O)[C@H](C)C(C)(C)OCc1ccccc1
InChIInChI=1S/C16H24O2/c1-5-9-15(17)13(2)16(3,4)18-12-14-10-7-6-8-11-14/h5-11,13,15,17H,12H2,1-4H3/b9-5+/t13-,15+/m0/s1
InChIKeyDCROGUMPEMTLEX-MKNKUNMXSA-N
XLogP3.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,2S,3R)-2-methyl-1-phenylmethoxyhex-4-en-3-ol
CID 66827710
1-fluoro-3-methyl-3-phenylmethoxybutan-2-ol
CID 14003290
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate
CID 10471724
2-bromo-3-methyl-3-phenylmethoxybutanoic acid
CID 129074020
[(E)-1-phenylmethoxybut-2-enoxy]methylbenzene
CID 14220581
6-methyl-7-phenylmethoxyhept-2-en-4-ol
CID 57213229
2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol
CID 102033622
3-phenylmethoxyhex-4-en-1-ol
CID 71334809
(E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid
CID 10404396
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal
CID 140545163

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol?
The IUPAC name of (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol (CID 10014921) is (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol.
What is the SMILES notation for (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol?
The canonical SMILES for (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol is C/C=C/[C@@H](O)[C@H](C)C(C)(C)OCc1ccccc1.
What is the InChIKey of (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol?
The InChIKey is DCROGUMPEMTLEX-MKNKUNMXSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-9-15(17)13(2)16(3,4)18-12-14-10-7-6-8-11-14/h5-11,13,15,17H,12H2,1-4H3/b9-5+/t13-,15+/m0/s1.
What are the key properties of (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol?
(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol has a molecular weight of 248.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol is sourced from PubChem (CID 10014921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).