(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal

C21H37NO5 — CID 88941998

IUPAC(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal
SMILESCC(=O)C(N)/C=C(/C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H37NO5/c1-13(12-17(22)16(4)24)8-7-9-14(2)19(26)15(3)20(27)21(5,6)18(25)10-11-23/h11-12,14-15,17-19,25-26H,7-10,22H2,1-6H3/b13-12-
InChIKeyWHABLVZVBZQRKD-SEYXRHQNSA-N
MW383.53 g/mol
LogP2.20
Rot. Bonds13

About (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal

(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal (PubChem CID 88941998) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal.

Molecular Properties

Compound Name(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal
PubChem CID88941998
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Name(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal
SMILESCC(=O)C(N)/C=C(/C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H37NO5/c1-13(12-17(22)16(4)24)8-7-9-14(2)19(26)15(3)20(27)21(5,6)18(25)10-11-23/h11-12,14-15,17-19,25-26H,7-10,22H2,1-6H3/b13-12-
InChIKeyWHABLVZVBZQRKD-SEYXRHQNSA-N
XLogP2.20
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(12Z,15E)-14-amino-3,7-dihydroxy-4,4,6,8,12,15-hexamethyl-16-(2-methyl-1,3-thiazol-4-yl)-5-oxohexadeca-12,15-dienal
CID 88941997
11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal
CID 88941991
(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid
CID 11824170
(3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one
CID 57118960
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid
CID 59891890
(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 21341837
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-11-[(2R,3S)-2-methyl-3-[(E,2S)-3-methyl-2-(methylamino)-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanal
CID 131801289
(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
CID 22966988
(6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 59990602
(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
CID 67268331
(E,3S)-3,5-dimethylnon-4-enal
CID 100974703
(3S,6R,7S,8S)-15-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one
CID 90953453

Frequently Asked Questions

What is the IUPAC name of (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal?
The IUPAC name of (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal (CID 88941998) is (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal.
What is the SMILES notation for (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal?
The canonical SMILES for (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal is CC(=O)C(N)/C=C(/C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O.
What is the InChIKey of (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal?
The InChIKey is WHABLVZVBZQRKD-SEYXRHQNSA-N. The full InChI is InChI=1S/C21H37NO5/c1-13(12-17(22)16(4)24)8-7-9-14(2)19(26)15(3)20(27)21(5,6)18(25)10-11-23/h11-12,14-15,17-19,25-26H,7-10,22H2,1-6H3/b13-12-.
What are the key properties of (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal?
(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal has a molecular weight of 383.53 g/mol, XLogP of 2.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal is sourced from PubChem (CID 88941998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).