CID 58182516

C20H31O4 — CID 58182516

IUPAC—
SMILESCC(=O)O[CH]C(C)C(=O)O[C@@H]1CCC(C)(C)C(/C=C/C(C)C)=C1C
InChIInChI=1S/C20H31O4/c1-13(2)8-9-17-15(4)18(10-11-20(17,6)7)24-19(22)14(3)12-23-16(5)21/h8-9,12-14,18H,10-11H2,1-7H3/b9-8+/t14?,18-/m1/s1
InChIKeyISUNXYUSRQJBPY-VOVBJCLESA-N
MW335.46 g/mol
LogP4.61
Rot. Bonds6

About CID 58182516

CID 58182516 (PubChem CID 58182516) has the molecular formula C20H31O4 and a molecular weight of 335.46 g/mol.

Molecular Properties

Compound NameCID 58182516
PubChem CID58182516
Molecular FormulaC20H31O4
Molecular Weight335.46 g/mol
Exact Mass335.22
IUPAC Name—
SMILESCC(=O)O[CH]C(C)C(=O)O[C@@H]1CCC(C)(C)C(/C=C/C(C)C)=C1C
InChIInChI=1S/C20H31O4/c1-13(2)8-9-17-15(4)18(10-11-20(17,6)7)24-19(22)14(3)12-23-16(5)21/h8-9,12-14,18H,10-11H2,1-7H3/b9-8+/t14?,18-/m1/s1
InChIKeyISUNXYUSRQJBPY-VOVBJCLESA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 177250693
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
CID 67089209
ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
CID 57326421
[(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate
CID 11053499
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate
CID 59392553
[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate
CID 88865683
3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 66855769
(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 11810208
[3-[(1E,3E,5E,7Z)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] nitrite
CID 59256258
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate
CID 88560845
(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
CID 90799403

Frequently Asked Questions

What is the IUPAC name of CID 58182516?
The IUPAC name of CID 58182516 (CID 58182516) is not available.
What is the SMILES notation for CID 58182516?
The canonical SMILES for CID 58182516 is CC(=O)O[CH]C(C)C(=O)O[C@@H]1CCC(C)(C)C(/C=C/C(C)C)=C1C.
What is the InChIKey of CID 58182516?
The InChIKey is ISUNXYUSRQJBPY-VOVBJCLESA-N. The full InChI is InChI=1S/C20H31O4/c1-13(2)8-9-17-15(4)18(10-11-20(17,6)7)24-19(22)14(3)12-23-16(5)21/h8-9,12-14,18H,10-11H2,1-7H3/b9-8+/t14?,18-/m1/s1.
What are the key properties of CID 58182516?
CID 58182516 has a molecular weight of 335.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58182516 is sourced from PubChem (CID 58182516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).