ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid

C29H37NO5 — CID 163388840

IUPACethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid
SMILESC=C/C(=C\C=C(/C)O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC.CC
InChIInChI=1S/C25H25NO5.2C2H6/c1-3-17(13-12-16(2)27)14-23(24(28)29)26-25(30)31-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;2*1-2/h3-13,22-23,27H,1,14-15H2,2H3,(H,26,30)(H,28,29);2*1-2H3/b16-12+,17-13+;;
InChIKeyRILCAXFZPRFOMO-AZMAMVBESA-N
MW479.62 g/mol
LogP6.99
Rot. Bonds8

About ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid

ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid (PubChem CID 163388840) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid.

Molecular Properties

Compound Nameethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid
PubChem CID163388840
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Nameethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid
SMILESC=C/C(=C\C=C(/C)O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC.CC
InChIInChI=1S/C25H25NO5.2C2H6/c1-3-17(13-12-16(2)27)14-23(24(28)29)26-25(30)31-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;2*1-2/h3-13,22-23,27H,1,14-15H2,2H3,(H,26,30)(H,28,29);2*1-2H3/b16-12+,17-13+;;
InChIKeyRILCAXFZPRFOMO-AZMAMVBESA-N
XLogP6.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid with MolForge

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Related Compounds

(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 53397922
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-4-oxopentanoic acid
CID 107507017
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methoxy-4,6-dioxohexanoic acid
CID 143400713
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid?
The IUPAC name of ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid (CID 163388840) is ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid.
What is the SMILES notation for ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid?
The canonical SMILES for ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid is C=C/C(=C\C=C(/C)O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC.CC.
What is the InChIKey of ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid?
The InChIKey is RILCAXFZPRFOMO-AZMAMVBESA-N. The full InChI is InChI=1S/C25H25NO5.2C2H6/c1-3-17(13-12-16(2)27)14-23(24(28)29)26-25(30)31-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;2*1-2/h3-13,22-23,27H,1,14-15H2,2H3,(H,26,30)(H,28,29);2*1-2H3/b16-12+,17-13+;;.
What are the key properties of ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid?
ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid has a molecular weight of 479.62 g/mol, XLogP of 6.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid is sourced from PubChem (CID 163388840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).