sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid

C23H31NaO3 — CID 173098315

IUPACsodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCC2CCCC3(CCCC3)C2)cc1.[H-].[Na+]
InChIInChI=1S/C23H30O3.Na.H/c1-2-6-20(15-22(24)25)19-8-10-21(11-9-19)26-17-18-7-5-14-23(16-18)12-3-4-13-23;;/h8-11,18,20H,3-5,7,12-17H2,1H3,(H,24,25);;/q;+1;-1/t18?,20-;;/m0../s1
InChIKeyJVDISMKBGGCTIK-FEFQNAGISA-N
MW378.49 g/mol
LogP2.51
Rot. Bonds6

About sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid

sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid (PubChem CID 173098315) has the molecular formula C23H31NaO3 and a molecular weight of 378.49 g/mol. Its IUPAC name is sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Namesodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid
PubChem CID173098315
Molecular FormulaC23H31NaO3
Molecular Weight378.49 g/mol
Exact Mass378.22
IUPAC Namesodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCC2CCCC3(CCCC3)C2)cc1.[H-].[Na+]
InChIInChI=1S/C23H30O3.Na.H/c1-2-6-20(15-22(24)25)19-8-10-21(11-9-19)26-17-18-7-5-14-23(16-18)12-3-4-13-23;;/h8-11,18,20H,3-5,7,12-17H2,1H3,(H,24,25);;/q;+1;-1/t18?,20-;;/m0../s1
InChIKeyJVDISMKBGGCTIK-FEFQNAGISA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid
CID 42602613
3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid
CID 68628762
CID 68629220
CID 68629220
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
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
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
(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-[[1-[(3-methylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031857

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid?
The IUPAC name of sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid (CID 173098315) is sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid.
What is the SMILES notation for sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid?
The canonical SMILES for sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCC2CCCC3(CCCC3)C2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid?
The InChIKey is JVDISMKBGGCTIK-FEFQNAGISA-N. The full InChI is InChI=1S/C23H30O3.Na.H/c1-2-6-20(15-22(24)25)19-8-10-21(11-9-19)26-17-18-7-5-14-23(16-18)12-3-4-13-23;;/h8-11,18,20H,3-5,7,12-17H2,1H3,(H,24,25);;/q;+1;-1/t18?,20-;;/m0../s1.
What are the key properties of sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid?
sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid has a molecular weight of 378.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(3S)-3-[4-(spiro[4.5]decan-9-ylmethoxy)phenyl]hex-4-ynoic acid is sourced from PubChem (CID 173098315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).