(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate

C18H29NO6 — CID 90279936

IUPAC(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate
SMILESCC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H23NO.C4H4O4.H2O/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;5-3(6)1-2-4(7)8;/h6-9,11,14,16H,5,10H2,1-4H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;/t11-,14+;;/m0../s1
InChIKeyBHFVETAAULCQOU-BAQCANMLSA-N
MW355.43 g/mol
LogP1.97
Rot. Bonds7

About (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate

(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate (PubChem CID 90279936) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate
PubChem CID90279936
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate
SMILESCC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H23NO.C4H4O4.H2O/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;5-3(6)1-2-4(7)8;/h6-9,11,14,16H,5,10H2,1-4H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;/t11-,14+;;/m0../s1
InChIKeyBHFVETAAULCQOU-BAQCANMLSA-N
XLogP1.97
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 51042275
3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;methane
CID 159304421
3-[1-[[5-(dimethylamino)-3-(3-hydroxyphenyl)-2,4-dimethylpentyl]-methylamino]-2-methylpentan-3-yl]phenol
CID 123630245
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid
CID 66680084
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 71558543
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal
CID 161278873
3-[(2R,3R)-1-(dibenzylamino)-2-methylpentan-3-yl]phenol
CID 118204770
3-[(2R)-4-(dimethylamino)-3-methylbutan-2-yl]phenol
CID 70853706
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
(2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine
CID 134553998
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N,N-di(propan-2-yl)carbamate
CID 50899395

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate?
The IUPAC name of (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate (CID 90279936) is (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate is CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate?
The InChIKey is BHFVETAAULCQOU-BAQCANMLSA-N. The full InChI is InChI=1S/C14H23NO.C4H4O4.H2O/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;5-3(6)1-2-4(7)8;/h6-9,11,14,16H,5,10H2,1-4H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;/t11-,14+;;/m0../s1.
What are the key properties of (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate?
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate has a molecular weight of 355.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate is sourced from PubChem (CID 90279936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).