3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid

C24H30O3 — CID 70813623

IUPAC3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1
InChIInChI=1S/C24H30O3/c1-2-7-21(16-23(25)26)20-9-11-22(12-10-20)27-18-19-8-6-15-24(17-19)13-4-3-5-14-24/h9-12,17,21H,3-6,8,13-16,18H2,1H3,(H,25,26)
InChIKeyLKVJZIPDNWGKHM-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.71
Rot. Bonds6

About 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid

3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid (PubChem CID 70813623) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
PubChem CID70813623
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1
InChIInChI=1S/C24H30O3/c1-2-7-21(16-23(25)26)20-9-11-22(12-10-20)27-18-19-8-6-15-24(17-19)13-4-3-5-14-24/h9-12,17,21H,3-6,8,13-16,18H2,1H3,(H,25,26)
InChIKeyLKVJZIPDNWGKHM-UHFFFAOYSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.71
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

sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)
CID 157077031
(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
CID 70836468
3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid
CID 68628762
CID 68629220
CID 68629220
(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid
CID 42602613
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)
CID 159343919
3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
CID 143797218
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098

Frequently Asked Questions

What is the IUPAC name of 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid (CID 70813623) is 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1.
What is the InChIKey of 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid?
The InChIKey is LKVJZIPDNWGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-2-7-21(16-23(25)26)20-9-11-22(12-10-20)27-18-19-8-6-15-24(17-19)13-4-3-5-14-24/h9-12,17,21H,3-6,8,13-16,18H2,1H3,(H,25,26).
What are the key properties of 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid?
3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid has a molecular weight of 366.50 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid is sourced from PubChem (CID 70813623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).