(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid

C23H32O4 — CID 70836468

IUPAC(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1
InChIInChI=1S/C23H32O4/c1-2-26-21(15-22(24)25)19-8-10-20(11-9-19)27-17-18-7-6-14-23(16-18)12-4-3-5-13-23/h8-11,16,21H,2-7,12-15,17H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyUGKFVHKHPSUAKC-NRFANRHFSA-N
MW372.51 g/mol
LogP5.68
Rot. Bonds8

About (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid

(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid (PubChem CID 70836468) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
PubChem CID70836468
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1
InChIInChI=1S/C23H32O4/c1-2-26-21(15-22(24)25)19-8-10-20(11-9-19)27-17-18-7-6-14-23(16-18)12-4-3-5-13-23/h8-11,16,21H,2-7,12-15,17H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyUGKFVHKHPSUAKC-NRFANRHFSA-N
XLogP5.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)
CID 159343919
3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
CID 70813623
sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)
CID 157077031
3-ethoxy-3-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]propanoic acid
CID 122185441
3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185442
(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564505
3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 67058088
(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564510
6-methyl-2-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 70938339
3-ethoxy-3-[4-[(1-phenylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 67058139
(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564472
(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564471

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid (CID 70836468) is (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid?
The InChIKey is UGKFVHKHPSUAKC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32O4/c1-2-26-21(15-22(24)25)19-8-10-20(11-9-19)27-17-18-7-6-14-23(16-18)12-4-3-5-13-23/h8-11,16,21H,2-7,12-15,17H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid has a molecular weight of 372.51 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 70836468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).