4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine

C30H41NO2 — CID 10718293

IUPAC4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine
SMILESC=C(C)C1=CC(OCC)=C(/C(=C/[C@@H](C)CCC=C(C)C)c2ccccc2)C1N1CCOCC1
InChIInChI=1S/C30H41NO2/c1-7-33-28-21-26(23(4)5)30(31-16-18-32-19-17-31)29(28)27(25-14-9-8-10-15-25)20-24(6)13-11-12-22(2)3/h8-10,12,14-15,20-21,24,30H,4,7,11,13,16-19H2,1-3,5-6H3/b27-20+/t24-,30?/m0/s1
InChIKeyBNILDUSBSGDTAO-ATIBHXIYSA-N
MW447.66 g/mol
LogP6.96
Rot. Bonds10

About 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine

4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine (PubChem CID 10718293) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine
PubChem CID10718293
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine
SMILESC=C(C)C1=CC(OCC)=C(/C(=C/[C@@H](C)CCC=C(C)C)c2ccccc2)C1N1CCOCC1
InChIInChI=1S/C30H41NO2/c1-7-33-28-21-26(23(4)5)30(31-16-18-32-19-17-31)29(28)27(25-14-9-8-10-15-25)20-24(6)13-11-12-22(2)3/h8-10,12,14-15,20-21,24,30H,4,7,11,13,16-19H2,1-3,5-6H3/b27-20+/t24-,30?/m0/s1
InChIKeyBNILDUSBSGDTAO-ATIBHXIYSA-N
XLogP6.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine?
The IUPAC name of 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine (CID 10718293) is 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine.
What is the SMILES notation for 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine?
The canonical SMILES for 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine is C=C(C)C1=CC(OCC)=C(/C(=C/[C@@H](C)CCC=C(C)C)c2ccccc2)C1N1CCOCC1.
What is the InChIKey of 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine?
The InChIKey is BNILDUSBSGDTAO-ATIBHXIYSA-N. The full InChI is InChI=1S/C30H41NO2/c1-7-33-28-21-26(23(4)5)30(31-16-18-32-19-17-31)29(28)27(25-14-9-8-10-15-25)20-24(6)13-11-12-22(2)3/h8-10,12,14-15,20-21,24,30H,4,7,11,13,16-19H2,1-3,5-6H3/b27-20+/t24-,30?/m0/s1.
What are the key properties of 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine?
4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine has a molecular weight of 447.66 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine is sourced from PubChem (CID 10718293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).