(3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one

C24H31NO — CID 89336103

IUPAC(3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one
SMILESC=C/C(NCC(=O)/C(=C/C)[C@@H](C)CC)=C(\C=C/C)/C=c1/ccccc1=C
InChIInChI=1S/C24H31NO/c1-7-13-21(16-20-15-12-11-14-19(20)6)23(10-4)25-17-24(26)22(9-3)18(5)8-2/h7,9-16,18,25H,4,6,8,17H2,1-3,5H3/b13-7-,20-16-,22-9+,23-21-/t18-/m0/s1
InChIKeyIKLUFPOMTQWRRM-NPPQTSJVSA-N
MW349.52 g/mol
LogP4.04
Rot. Bonds9

About (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one

(3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one (PubChem CID 89336103) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one.

Molecular Properties

Compound Name(3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one
PubChem CID89336103
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name(3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one
SMILESC=C/C(NCC(=O)/C(=C/C)[C@@H](C)CC)=C(\C=C/C)/C=c1/ccccc1=C
InChIInChI=1S/C24H31NO/c1-7-13-21(16-20-15-12-11-14-19(20)6)23(10-4)25-17-24(26)22(9-3)18(5)8-2/h7,9-16,18,25H,4,6,8,17H2,1-3,5H3/b13-7-,20-16-,22-9+,23-21-/t18-/m0/s1
InChIKeyIKLUFPOMTQWRRM-NPPQTSJVSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one?
The IUPAC name of (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one (CID 89336103) is (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one.
What is the SMILES notation for (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one?
The canonical SMILES for (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one is C=C/C(NCC(=O)/C(=C/C)[C@@H](C)CC)=C(\C=C/C)/C=c1/ccccc1=C.
What is the InChIKey of (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one?
The InChIKey is IKLUFPOMTQWRRM-NPPQTSJVSA-N. The full InChI is InChI=1S/C24H31NO/c1-7-13-21(16-20-15-12-11-14-19(20)6)23(10-4)25-17-24(26)22(9-3)18(5)8-2/h7,9-16,18,25H,4,6,8,17H2,1-3,5H3/b13-7-,20-16-,22-9+,23-21-/t18-/m0/s1.
What are the key properties of (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one?
(3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one has a molecular weight of 349.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-3-ethylidene-4-methyl-1-[[(3Z,5Z)-4-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]hepta-1,3,5-trien-3-yl]amino]hexan-2-one is sourced from PubChem (CID 89336103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).