(3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione

C22H38O4 — CID 21343770

IUPAC(3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione
SMILESCCCC1OC(=O)/C(C)=C/C(C)C(C)C(C)CCC(=O)C(C)C(O)C1C
InChIInChI=1S/C22H38O4/c1-8-9-20-18(7)21(24)17(6)19(23)11-10-13(2)16(5)14(3)12-15(4)22(25)26-20/h12-14,16-18,20-21,24H,8-11H2,1-7H3/b15-12+
InChIKeyKYKPMFUNRBMXPV-NTCAYCPXSA-N
MW366.54 g/mol
LogP4.55
Rot. Bonds2

About (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione

(3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione (PubChem CID 21343770) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione.

Molecular Properties

Compound Name(3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione
PubChem CID21343770
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione
SMILESCCCC1OC(=O)/C(C)=C/C(C)C(C)C(C)CCC(=O)C(C)C(O)C1C
InChIInChI=1S/C22H38O4/c1-8-9-20-18(7)21(24)17(6)19(23)11-10-13(2)16(5)14(3)12-15(4)22(25)26-20/h12-14,16-18,20-21,24H,8-11H2,1-7H3/b15-12+
InChIKeyKYKPMFUNRBMXPV-NTCAYCPXSA-N
XLogP4.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione with MolForge

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Related Compounds

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(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
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CID 59986234
(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one
CID 94037637
(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one
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(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
CID 59895535
(2R,3S,4S,5Z,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
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(4R,5S)-4-methyl-5-propyl-1,3-oxazolidin-2-one
CID 55298752
(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
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Frequently Asked Questions

What is the IUPAC name of (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione?
The IUPAC name of (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione (CID 21343770) is (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione.
What is the SMILES notation for (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione?
The canonical SMILES for (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione is CCCC1OC(=O)/C(C)=C/C(C)C(C)C(C)CCC(=O)C(C)C(O)C1C.
What is the InChIKey of (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione?
The InChIKey is KYKPMFUNRBMXPV-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H38O4/c1-8-9-20-18(7)21(24)17(6)19(23)11-10-13(2)16(5)14(3)12-15(4)22(25)26-20/h12-14,16-18,20-21,24H,8-11H2,1-7H3/b15-12+.
What are the key properties of (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione?
(3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione has a molecular weight of 366.54 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione is sourced from PubChem (CID 21343770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).