propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate

C17H30O4 — CID 13390971

IUPACpropan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate
SMILESCC(C)=CCCC(C)CC(O)CC(=O)CC(=O)OC(C)C
InChIInChI=1S/C17H30O4/c1-12(2)7-6-8-14(5)9-15(18)10-16(19)11-17(20)21-13(3)4/h7,13-15,18H,6,8-11H2,1-5H3
InChIKeyBKGZBPIKXKENFS-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.42
Rot. Bonds10

About propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate

propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate (PubChem CID 13390971) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate.

Molecular Properties

Compound Namepropan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate
PubChem CID13390971
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namepropan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate
SMILESCC(C)=CCCC(C)CC(O)CC(=O)CC(=O)OC(C)C
InChIInChI=1S/C17H30O4/c1-12(2)7-6-8-14(5)9-15(18)10-16(19)11-17(20)21-13(3)4/h7,13-15,18H,6,8-11H2,1-5H3
InChIKeyBKGZBPIKXKENFS-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
CID 5282031
Ebelactone B
CID 6436821
Narbonolide
CID 5282035
20-Deoxo-23-deoxytylonolide
CID 10250053
Ebelactone A
CID 6436820
1-Cyclopentene-1-pentanoic acid, delta-hydroxy-3,5-bis(1-methylpropyl)-beta-oxo-
CID 103739
Gladiolin
CID 139590156
12-Ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 174243
(E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one
CID 6443151
Denticulatin B
CID 6443153
Octalactin B
CID 101666335
(3S)-4-[(E,2S,6R,8S,9R,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
CID 145975908

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate?
The IUPAC name of propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate (CID 13390971) is propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate.
What is the SMILES notation for propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate?
The canonical SMILES for propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate is CC(C)=CCCC(C)CC(O)CC(=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate?
The InChIKey is BKGZBPIKXKENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(2)7-6-8-14(5)9-15(18)10-16(19)11-17(20)21-13(3)4/h7,13-15,18H,6,8-11H2,1-5H3.
What are the key properties of propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate?
propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate is sourced from PubChem (CID 13390971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).