(1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane

C35H62 — CID 166593951

IUPAC(1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane
SMILESCC(C)=CCCC(C)CCC/C(C)=C/CCCC(C)CCC[C@@H]1C[C@H]1CCC1C[C@H]1CC=C(C)C
InChIInChI=1S/C35H62/c1-27(2)13-10-16-31(7)18-11-17-29(5)14-8-9-15-30(6)19-12-20-32-25-34(32)23-24-35-26-33(35)22-21-28(3)4/h13-14,21,30-35H,8-12,15-20,22-26H2,1-7H3/b29-14+/t30?,31?,32-,33-,34-,35?/m1/s1
InChIKeyKISIVNDPYKBHRM-OPLGPRCFSA-N
MW482.88 g/mol
LogP11.87
Rot. Bonds20

About (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane

(1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane (PubChem CID 166593951) has the molecular formula C35H62 and a molecular weight of 482.88 g/mol. Its IUPAC name is (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane.

Molecular Properties

Compound Name(1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane
PubChem CID166593951
Molecular FormulaC35H62
Molecular Weight482.88 g/mol
Exact Mass482.49
IUPAC Name(1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane
SMILESCC(C)=CCCC(C)CCC/C(C)=C/CCCC(C)CCC[C@@H]1C[C@H]1CCC1C[C@H]1CC=C(C)C
InChIInChI=1S/C35H62/c1-27(2)13-10-16-31(7)18-11-17-29(5)14-8-9-15-30(6)19-12-20-32-25-34(32)23-24-35-26-33(35)22-21-28(3)4/h13-14,21,30-35H,8-12,15-20,22-26H2,1-7H3/b29-14+/t30?,31?,32-,33-,34-,35?/m1/s1
InChIKeyKISIVNDPYKBHRM-OPLGPRCFSA-N
XLogP11.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.88
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane with MolForge

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Related Compounds

alpha-Camphorene
CID 101750
Casbene
CID 5280437
(14E,18E)-lycopadiene
CID 13889926
m-Camphorene
CID 5315649
3,22-Dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene
CID 12133206
3,7,11,15-Tetramethyl-2-hexadecene
CID 5366161
Phyt-2-ene
CID 6428766
(2E,6E,10E,14E,18E)-lycopapentaene
CID 131841484
(2E,14E,18E)-lycopatriene
CID 131841492
(2E6E,10E,14E,18E,22E)-lycopahexaene
CID 131841588
(2E,10E,14E,18E)-lycopatetraene
CID 131841595
(-)-Casbene
CID 5316105

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane?
The IUPAC name of (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane (CID 166593951) is (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane.
What is the SMILES notation for (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane?
The canonical SMILES for (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane is CC(C)=CCCC(C)CCC/C(C)=C/CCCC(C)CCC[C@@H]1C[C@H]1CCC1C[C@H]1CC=C(C)C.
What is the InChIKey of (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane?
The InChIKey is KISIVNDPYKBHRM-OPLGPRCFSA-N. The full InChI is InChI=1S/C35H62/c1-27(2)13-10-16-31(7)18-11-17-29(5)14-8-9-15-30(6)19-12-20-32-25-34(32)23-24-35-26-33(35)22-21-28(3)4/h13-14,21,30-35H,8-12,15-20,22-26H2,1-7H3/b29-14+/t30?,31?,32-,33-,34-,35?/m1/s1.
What are the key properties of (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane?
(1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane has a molecular weight of 482.88 g/mol, XLogP of 11.87, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane is sourced from PubChem (CID 166593951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).