(E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid

C18H26O3 — CID 138533862

IUPAC(E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid
SMILESCCC(/C=C(\C)C(=O)O)CC(C)COCc1ccccc1
InChIInChI=1S/C18H26O3/c1-4-16(11-15(3)18(19)20)10-14(2)12-21-13-17-8-6-5-7-9-17/h5-9,11,14,16H,4,10,12-13H2,1-3H3,(H,19,20)/b15-11+
InChIKeyIBKWVJPRCOTCDK-RVDMUPIBSA-N
MW290.40 g/mol
LogP4.29
Rot. Bonds9

About (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid

(E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid (PubChem CID 138533862) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid
PubChem CID138533862
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid
SMILESCCC(/C=C(\C)C(=O)O)CC(C)COCc1ccccc1
InChIInChI=1S/C18H26O3/c1-4-16(11-15(3)18(19)20)10-14(2)12-21-13-17-8-6-5-7-9-17/h5-9,11,14,16H,4,10,12-13H2,1-3H3,(H,19,20)/b15-11+
InChIKeyIBKWVJPRCOTCDK-RVDMUPIBSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
2,4-dimethyl-5-phenylpent-2-enoic acid
CID 76793021
6-methyl-7-phenylmethoxyhept-2-en-4-ol
CID 57213229
(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
CID 11139553
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
[(2R)-4,4-dibromo-2-methylbut-3-enoxy]methylbenzene
CID 124579108
acetic acid;phenylmethoxymethylbenzene
CID 175214238
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid?
The IUPAC name of (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid (CID 138533862) is (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid.
What is the SMILES notation for (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid?
The canonical SMILES for (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid is CCC(/C=C(\C)C(=O)O)CC(C)COCc1ccccc1.
What is the InChIKey of (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid?
The InChIKey is IBKWVJPRCOTCDK-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-16(11-15(3)18(19)20)10-14(2)12-21-13-17-8-6-5-7-9-17/h5-9,11,14,16H,4,10,12-13H2,1-3H3,(H,19,20)/b15-11+.
What are the key properties of (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid?
(E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid is sourced from PubChem (CID 138533862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).