3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane

C23H37NO — CID 142141764

IUPAC3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane
SMILESC.C=CC(CC1=CC=C(C(/C=C\C)=C/C)C1)NC(CC(C)C)C(C)=O
InChIInChI=1S/C22H33NO.CH4/c1-7-10-19(8-2)20-12-11-18(14-20)15-21(9-3)23-22(17(6)24)13-16(4)5;/h7-12,16,21-23H,3,13-15H2,1-2,4-6H3;1H4/b10-7-,19-8+;
InChIKeyPALXSILGVQGBDO-QQLAUGGYSA-N
MW343.56 g/mol
LogP5.94
Rot. Bonds10

About 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane

3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane (PubChem CID 142141764) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane.

Molecular Properties

Compound Name3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane
PubChem CID142141764
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane
SMILESC.C=CC(CC1=CC=C(C(/C=C\C)=C/C)C1)NC(CC(C)C)C(C)=O
InChIInChI=1S/C22H33NO.CH4/c1-7-10-19(8-2)20-12-11-18(14-20)15-21(9-3)23-22(17(6)24)13-16(4)5;/h7-12,16,21-23H,3,13-15H2,1-2,4-6H3;1H4/b10-7-,19-8+;
InChIKeyPALXSILGVQGBDO-QQLAUGGYSA-N
XLogP5.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane?
The IUPAC name of 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane (CID 142141764) is 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane.
What is the SMILES notation for 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane?
The canonical SMILES for 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane is C.C=CC(CC1=CC=C(C(/C=C\C)=C/C)C1)NC(CC(C)C)C(C)=O.
What is the InChIKey of 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane?
The InChIKey is PALXSILGVQGBDO-QQLAUGGYSA-N. The full InChI is InChI=1S/C22H33NO.CH4/c1-7-10-19(8-2)20-12-11-18(14-20)15-21(9-3)23-22(17(6)24)13-16(4)5;/h7-12,16,21-23H,3,13-15H2,1-2,4-6H3;1H4/b10-7-,19-8+;.
What are the key properties of 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane?
3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane has a molecular weight of 343.56 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopenta-1,3-dien-1-yl]but-3-en-2-ylamino]-5-methylhexan-2-one;methane is sourced from PubChem (CID 142141764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).