(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid

C19H26O4 — CID 68611810

IUPAC(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCCOC1CCC(COc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C19H26O4/c1-2-13-22-17-10-5-16(6-11-17)14-23-18-8-3-15(4-9-18)7-12-19(20)21/h3-4,7-9,12,16-17H,2,5-6,10-11,13-14H2,1H3,(H,20,21)/b12-7+
InChIKeyDMOVWEVSMHFMOY-KPKJPENVSA-N
MW318.41 g/mol
LogP4.15
Rot. Bonds8

About (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 68611810) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID68611810
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCCOC1CCC(COc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C19H26O4/c1-2-13-22-17-10-5-16(6-11-17)14-23-18-8-3-15(4-9-18)7-12-19(20)21/h3-4,7-9,12,16-17H,2,5-6,10-11,13-14H2,1H3,(H,20,21)/b12-7+
InChIKeyDMOVWEVSMHFMOY-KPKJPENVSA-N
XLogP4.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68610633
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106203861
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
1-[(4-butoxycyclohexyl)methoxy]-4-ethylbenzene
CID 59982551
2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 68612654
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 68613360

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid (CID 68611810) is (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid is CCCOC1CCC(COc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is DMOVWEVSMHFMOY-KPKJPENVSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-13-22-17-10-5-16(6-11-17)14-23-18-8-3-15(4-9-18)7-12-19(20)21/h3-4,7-9,12,16-17H,2,5-6,10-11,13-14H2,1H3,(H,20,21)/b12-7+.
What are the key properties of (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68611810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).