butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate

C20H33NO7 — CID 6918664

IUPACbutanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
SMILESCN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)CCC(=O)O
InChIInChI=1S/C16H25NO2.C4H6O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1H2
InChIKeyPWPDEXVGKDEKTE-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.84
Rot. Bonds7

About butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate

butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate (PubChem CID 6918664) has the molecular formula C20H33NO7 and a molecular weight of 399.48 g/mol. Its IUPAC name is butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate.

Molecular Properties

Compound Namebutanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
PubChem CID6918664
Molecular FormulaC20H33NO7
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Namebutanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
SMILESCN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)CCC(=O)O
InChIInChI=1S/C16H25NO2.C4H6O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1H2
InChIKeyPWPDEXVGKDEKTE-UHFFFAOYSA-N
XLogP1.84
TPSA149.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate?
The IUPAC name of butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate (CID 6918664) is butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate.
What is the SMILES notation for butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate?
The canonical SMILES for butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate is CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate?
The InChIKey is PWPDEXVGKDEKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C4H6O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1H2.
What are the key properties of butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate?
butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate has a molecular weight of 399.48 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate is sourced from PubChem (CID 6918664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).