(E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid

C21H30O3 — CID 10404396

IUPAC(E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid
SMILESC=C(C)[C@H](C(=O)O)[C@H](C)/C=C/[C@H](C)C(C)(C)OCc1ccccc1
InChIInChI=1S/C21H30O3/c1-15(2)19(20(22)23)16(3)12-13-17(4)21(5,6)24-14-18-10-8-7-9-11-18/h7-13,16-17,19H,1,14H2,2-6H3,(H,22,23)/b13-12+/t16-,17+,19+/m1/s1
InChIKeyMEDIGAQFJSMBKR-ZJQDKUFWSA-N
MW330.47 g/mol
LogP5.09
Rot. Bonds9

About (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid

(E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid (PubChem CID 10404396) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid
PubChem CID10404396
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid
SMILESC=C(C)[C@H](C(=O)O)[C@H](C)/C=C/[C@H](C)C(C)(C)OCc1ccccc1
InChIInChI=1S/C21H30O3/c1-15(2)19(20(22)23)16(3)12-13-17(4)21(5,6)24-14-18-10-8-7-9-11-18/h7-13,16-17,19H,1,14H2,2-6H3,(H,22,23)/b13-12+/t16-,17+,19+/m1/s1
InChIKeyMEDIGAQFJSMBKR-ZJQDKUFWSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-bromo-3-methyl-3-phenylmethoxybutanoic acid
CID 129074020
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol
CID 10014921
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
1-fluoro-3-methyl-3-phenylmethoxybutan-2-ol
CID 14003290
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol
CID 102033622
(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139804
(1-phenyl-1-phenylmethoxyethyl) prop-2-enoate
CID 175303935
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
2-benzyl-3-methylbut-3-enoic acid
CID 57064643

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid?
The IUPAC name of (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid (CID 10404396) is (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid.
What is the SMILES notation for (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid?
The canonical SMILES for (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid is C=C(C)[C@H](C(=O)O)[C@H](C)/C=C/[C@H](C)C(C)(C)OCc1ccccc1.
What is the InChIKey of (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid?
The InChIKey is MEDIGAQFJSMBKR-ZJQDKUFWSA-N. The full InChI is InChI=1S/C21H30O3/c1-15(2)19(20(22)23)16(3)12-13-17(4)21(5,6)24-14-18-10-8-7-9-11-18/h7-13,16-17,19H,1,14H2,2-6H3,(H,22,23)/b13-12+/t16-,17+,19+/m1/s1.
What are the key properties of (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid?
(E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid has a molecular weight of 330.47 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid is sourced from PubChem (CID 10404396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).