(2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid

C16H26O4 — CID 24805514

IUPAC(2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid
SMILESC=CCOC(=O)[C@H](CCCC)[C@@H](C(=O)O)C(C)(C)C=C
InChIInChI=1S/C16H26O4/c1-6-9-10-12(15(19)20-11-7-2)13(14(17)18)16(4,5)8-3/h7-8,12-13H,2-3,6,9-11H2,1,4-5H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyFMFUBALSYLMMNJ-OLZOCXBDSA-N
MW282.38 g/mol
LogP3.43
Rot. Bonds10

About (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid

(2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid (PubChem CID 24805514) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid
PubChem CID24805514
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid
SMILESC=CCOC(=O)[C@H](CCCC)[C@@H](C(=O)O)C(C)(C)C=C
InChIInChI=1S/C16H26O4/c1-6-9-10-12(15(19)20-11-7-2)13(14(17)18)16(4,5)8-3/h7-8,12-13H,2-3,6,9-11H2,1,4-5H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyFMFUBALSYLMMNJ-OLZOCXBDSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate
CID 87825928
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
prop-2-enyl 4-(bromomethyl)-2-butylhexanoate
CID 174837315
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
prop-2-enyl 2-phenylselanylhexanoate
CID 101060195
2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid
CID 121009472
2-(1-nitroethyl)hexanoic acid
CID 88804455
dichloromethane;prop-2-enyl 2-methyloctanoate
CID 174827241
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
2-butan-2-ylhept-6-enoic acid
CID 142563847

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid?
The IUPAC name of (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid (CID 24805514) is (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid.
What is the SMILES notation for (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid?
The canonical SMILES for (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid is C=CCOC(=O)[C@H](CCCC)[C@@H](C(=O)O)C(C)(C)C=C.
What is the InChIKey of (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid?
The InChIKey is FMFUBALSYLMMNJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-9-10-12(15(19)20-11-7-2)13(14(17)18)16(4,5)8-3/h7-8,12-13H,2-3,6,9-11H2,1,4-5H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid?
(2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid is sourced from PubChem (CID 24805514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).