ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole

C31H47NO — CID 153381719

IUPACethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole
SMILESC=C(C)/C(=C\C=C/C)Cn1cc(C(=C)/C=C\C(=C/C)CC(C)C)c(=C/COC)/c1=C\C.CC
InChIInChI=1S/C29H41NO.C2H6/c1-10-13-14-26(23(6)7)20-30-21-28(27(17-18-31-9)29(30)12-3)24(8)15-16-25(11-2)19-22(4)5;1-2/h10-17,21-22H,6,8,18-20H2,1-5,7,9H3;1-2H3/b13-10-,16-15-,25-11+,26-14-,27-17-,29-12+;
InChIKeyPUCXYEZFZKQGQD-VEIXWBMCSA-N
MW449.72 g/mol
LogP7.38
Rot. Bonds11

About ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole

ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole (PubChem CID 153381719) has the molecular formula C31H47NO and a molecular weight of 449.72 g/mol. Its IUPAC name is ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole.

Molecular Properties

Compound Nameethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole
PubChem CID153381719
Molecular FormulaC31H47NO
Molecular Weight449.72 g/mol
Exact Mass449.37
IUPAC Nameethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole
SMILESC=C(C)/C(=C\C=C/C)Cn1cc(C(=C)/C=C\C(=C/C)CC(C)C)c(=C/COC)/c1=C\C.CC
InChIInChI=1S/C29H41NO.C2H6/c1-10-13-14-26(23(6)7)20-30-21-28(27(17-18-31-9)29(30)12-3)24(8)15-16-25(11-2)19-22(4)5;1-2/h10-17,21-22H,6,8,18-20H2,1-5,7,9H3;1-2H3/b13-10-,16-15-,25-11+,26-14-,27-17-,29-12+;
InChIKeyPUCXYEZFZKQGQD-VEIXWBMCSA-N
XLogP7.38
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole with MolForge

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Related Compounds

(8E)-N-ethenyl-N-ethyl-9-methoxy-2,4,6-trimethylundeca-2,8,10-trien-3-amine
CID 134340796
N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine
CID 138518681
N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine
CID 138519709
ethane;(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine
CID 142550009
(2E)-N-heptyl-N-[(2E,4Z)-6-methoxyhepta-2,4-dien-3-yl]-2-methylhepta-2,6-dien-1-amine
CID 142550059
4-ethenyl-3-methyl-2-[(2Z,4E)-7-methyl-6-methylideneocta-2,4-dien-4-yl]-2H-1,3-oxazole
CID 146292296
3-methyl-1-(2-methylpentyl)-6-(4-methyl-3-propoxycyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyridine
CID 166963379
(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine
CID 142550010
(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole
CID 153381720

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole?
The IUPAC name of ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole (CID 153381719) is ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole.
What is the SMILES notation for ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole?
The canonical SMILES for ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole is C=C(C)/C(=C\C=C/C)Cn1cc(C(=C)/C=C\C(=C/C)CC(C)C)c(=C/COC)/c1=C\C.CC.
What is the InChIKey of ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole?
The InChIKey is PUCXYEZFZKQGQD-VEIXWBMCSA-N. The full InChI is InChI=1S/C29H41NO.C2H6/c1-10-13-14-26(23(6)7)20-30-21-28(27(17-18-31-9)29(30)12-3)24(8)15-16-25(11-2)19-22(4)5;1-2/h10-17,21-22H,6,8,18-20H2,1-5,7,9H3;1-2H3/b13-10-,16-15-,25-11+,26-14-,27-17-,29-12+;.
What are the key properties of ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole?
ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole has a molecular weight of 449.72 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole is sourced from PubChem (CID 153381719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).