ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)

C17H29NO9 — CID 175878324

IUPACethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(=CCCO)C(=O)O.CCOC(N)=O
InChIInChI=1S/C6H10O3.2C4H6O2.C3H7NO2/c1-5(6(8)9)3-2-4-7;2*1-3(2)4(5)6;1-2-6-3(4)5/h3,7H,2,4H2,1H3,(H,8,9);2*1H2,2H3,(H,5,6);2H2,1H3,(H2,4,5)
InChIKeyNLCCNIFBGVKFTR-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.80
Rot. Bonds6

About ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)

ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid) (PubChem CID 175878324) has the molecular formula C17H29NO9 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Nameethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)
PubChem CID175878324
Molecular FormulaC17H29NO9
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC Nameethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(=CCCO)C(=O)O.CCOC(N)=O
InChIInChI=1S/C6H10O3.2C4H6O2.C3H7NO2/c1-5(6(8)9)3-2-4-7;2*1-3(2)4(5)6;1-2-6-3(4)5/h3,7H,2,4H2,1H3,(H,8,9);2*1H2,2H3,(H,5,6);2H2,1H3,(H2,4,5)
InChIKeyNLCCNIFBGVKFTR-UHFFFAOYSA-N
XLogP1.80
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl carbamate;(E)-2-methylbut-2-enoic acid
CID 22492613
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenebutanoic acid
CID 173207382
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
5-hydroxy-2-methylpent-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 173421757
5-ethoxy-2-methylpent-2-enoic acid;ethyl 2-methylprop-2-enoate
CID 159729985
(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid
CID 87164538
5-hydroxy-2-methylpent-2-enoic acid;2-methylpent-2-enoic acid;prop-2-enoic acid
CID 173423992
acetic acid;ethyl carbamate
CID 157349378
6-hydroxy-2-methylidenehexanoic acid;5-hydroxy-2-methylpent-2-enoic acid
CID 173047052
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847

Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)?
The IUPAC name of ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid) (CID 175878324) is ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.CC(=CCCO)C(=O)O.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)?
The InChIKey is NLCCNIFBGVKFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.2C4H6O2.C3H7NO2/c1-5(6(8)9)3-2-4-7;2*1-3(2)4(5)6;1-2-6-3(4)5/h3,7H,2,4H2,1H3,(H,8,9);2*1H2,2H3,(H,5,6);2H2,1H3,(H2,4,5).
What are the key properties of ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid)?
ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid) has a molecular weight of 391.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;5-hydroxy-2-methylpent-2-enoic acid;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 175878324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).