(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid

C22H26O3 — CID 42602613

IUPAC(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCC2=CCC3(CCCC3)C2)cc1
InChIInChI=1S/C22H26O3/c1-2-5-19(14-21(23)24)18-6-8-20(9-7-18)25-16-17-10-13-22(15-17)11-3-4-12-22/h6-10,19H,3-4,11-16H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyNKGYCDKILAMADV-IBGZPJMESA-N
MW338.45 g/mol
LogP4.93
Rot. Bonds6

About (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid

(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid (PubChem CID 42602613) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid
PubChem CID42602613
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCC2=CCC3(CCCC3)C2)cc1
InChIInChI=1S/C22H26O3/c1-2-5-19(14-21(23)24)18-6-8-20(9-7-18)25-16-17-10-13-22(15-17)11-3-4-12-22/h6-10,19H,3-4,11-16H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyNKGYCDKILAMADV-IBGZPJMESA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid
CID 68628762
CID 68629220
CID 68629220
3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
CID 70813623
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid
CID 173098315
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)
CID 157077031
3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
CID 143797218
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid (CID 42602613) is (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCC2=CCC3(CCCC3)C2)cc1.
What is the InChIKey of (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid?
The InChIKey is NKGYCDKILAMADV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26O3/c1-2-5-19(14-21(23)24)18-6-8-20(9-7-18)25-16-17-10-13-22(15-17)11-3-4-12-22/h6-10,19H,3-4,11-16H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid?
(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid has a molecular weight of 338.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid is sourced from PubChem (CID 42602613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).