ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate

C12H22O4 — CID 56968566

IUPACethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)CC[C@@H](O)CCO
InChIInChI=1S/C12H22O4/c1-3-16-12(15)7-5-10(2)4-6-11(14)8-9-13/h5,7,10-11,13-14H,3-4,6,8-9H2,1-2H3/b7-5+/t10-,11+/m0/s1
InChIKeyKGDDYDGGKSOMNK-KKSDUGGKSA-N
MW230.30 g/mol
LogP1.27
Rot. Bonds8

About ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate

ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate (PubChem CID 56968566) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate
PubChem CID56968566
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)CC[C@@H](O)CCO
InChIInChI=1S/C12H22O4/c1-3-16-12(15)7-5-10(2)4-6-11(14)8-9-13/h5,7,10-11,13-14H,3-4,6,8-9H2,1-2H3/b7-5+/t10-,11+/m0/s1
InChIKeyKGDDYDGGKSOMNK-KKSDUGGKSA-N
XLogP1.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16732547
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733269

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate?
The IUPAC name of ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate (CID 56968566) is ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate.
What is the SMILES notation for ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate?
The canonical SMILES for ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate is CCOC(=O)/C=C/[C@@H](C)CC[C@@H](O)CCO.
What is the InChIKey of ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate?
The InChIKey is KGDDYDGGKSOMNK-KKSDUGGKSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-16-12(15)7-5-10(2)4-6-11(14)8-9-13/h5,7,10-11,13-14H,3-4,6,8-9H2,1-2H3/b7-5+/t10-,11+/m0/s1.
What are the key properties of ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate?
ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate has a molecular weight of 230.30 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate is sourced from PubChem (CID 56968566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).